1.0 2019-10-16 14:41:38 UTC 2019-10-16 14:41:38 UTC FDB093757 Sulforaphane-cysteine C9H18N2O3S3 298.43 298.04795597 (2R)-2-amino-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid (2R)-2-amino-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid [H][C@](N)(CSC(S)=NCCCCS(C)=O)C(O)=O InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)/t7-,17?/m0/s1 PUPMSTCTVNEOCX-ISJKBYAMSA-N belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. L-cysteine-S-conjugates Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Amino acids Carbonyl compounds Carboxylic acids Dithiocarbamic acid esters Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Dithiocarbamic acid ester Hydrocarbon derivative L-alpha-amino acid L-cysteine-s-conjugate Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfenyl compound Sulfinyl compound Sulfoxide logp -1.02 ALOGPS logs -2.85 ALOGPS solubility 4.17e-01 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 1.93 ChemAxon pka_strongest_basic 9.09 ChemAxon iupac (2R)-2-amino-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid ChemAxon average_mass 298.43 ChemAxon mono_mass 298.04795597 ChemAxon smiles [H][C@](N)(CSC(S)=NCCCCS(C)=O)C(O)=O ChemAxon formula C9H18N2O3S3 ChemAxon inchi InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)/t7-,17?/m0/s1 ChemAxon inchikey PUPMSTCTVNEOCX-ISJKBYAMSA-N ChemAxon polar_surface_area 92.75 ChemAxon refractivity 76.15 ChemAxon polarizability 31.19 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 159025 Specdb::MsMs 1314784 Specdb::MsMs 1314785 Specdb::MsMs 1314786 Specdb::MsMs 1429264 Specdb::MsMs 1429265 Specdb::MsMs 1429266 Specdb::MsMs 2743078 Specdb::MsMs 2743079 Specdb::MsMs 2743080 Specdb::MsMs 2935670 Specdb::MsMs 2935671 Specdb::MsMs 2935672 Specdb::NmrOneD 75492 Specdb::NmrOneD 75493 Specdb::NmrOneD 75494 Specdb::NmrOneD 75495 Specdb::NmrOneD 75496 Specdb::NmrOneD 75497 Specdb::NmrOneD 75498 Specdb::NmrOneD 75499 Specdb::NmrOneD 75500 Specdb::NmrOneD 75501 Specdb::NmrOneD 75502 Specdb::NmrOneD 75503 Specdb::NmrOneD 75504 Specdb::NmrOneD 75505 Specdb::NmrOneD 75506 Specdb::NmrOneD 75507 Specdb::NmrOneD 75508 Specdb::NmrOneD 75509 Specdb::NmrOneD 75510 Specdb::NmrOneD 75511 FOBI:030640