3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide

C12H15NO3S — CID 103956768

IUPAC3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO3S/c1-2-6-17-7-5-13-12(16)9-3-4-10(14)11(15)8-9/h2-4,8,14-15H,1,5-7H2,(H,13,16)
InChIKeyVEGCRZKGAWXHNL-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.75
Rot. Bonds6

About 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide

3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide (PubChem CID 103956768) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide
PubChem CID103956768
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO3S/c1-2-6-17-7-5-13-12(16)9-3-4-10(14)11(15)8-9/h2-4,8,14-15H,1,5-7H2,(H,13,16)
InChIKeyVEGCRZKGAWXHNL-UHFFFAOYSA-N
XLogP1.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 113358445
N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide
CID 106433477
3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425062
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 103957170
2-bromo-N-(2-prop-2-enylsulfanylethyl)furan-3-carboxamide
CID 106898564
3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide
CID 106432212
4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425113
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
CID 107728714
3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 114187122
5-amino-2,4-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425136
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
2-(methylamino)-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106430283

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide (CID 103956768) is 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide is C=CCSCCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide?
The InChIKey is VEGCRZKGAWXHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-6-17-7-5-13-12(16)9-3-4-10(14)11(15)8-9/h2-4,8,14-15H,1,5-7H2,(H,13,16).
What are the key properties of 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide?
3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide has a molecular weight of 253.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide is sourced from PubChem (CID 103956768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).