3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid

C11H12O2S3 — CID 87674989

IUPAC3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid
SMILESO=C(O)CC(S)(Cc1ccccc1)C(=S)S
InChIInChI=1S/C11H12O2S3/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)
InChIKeyNBABVKNIVPBYAK-UHFFFAOYSA-N
MW272.42 g/mol
LogP2.63
Rot. Bonds5

About 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid

3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid (PubChem CID 87674989) has the molecular formula C11H12O2S3 and a molecular weight of 272.42 g/mol. Its IUPAC name is 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid
PubChem CID87674989
Molecular FormulaC11H12O2S3
Molecular Weight272.42 g/mol
Exact Mass272.00
IUPAC Name3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid
SMILESO=C(O)CC(S)(Cc1ccccc1)C(=S)S
InChIInChI=1S/C11H12O2S3/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)
InChIKeyNBABVKNIVPBYAK-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-4-phenyl-3-sulfanylbutanoic acid
CID 146409359
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(3S)-3-amino-3-benzyl-4-oxobutanoic acid
CID 57049268
2,2,3-triphenylpropanethioic S-acid
CID 154321900
2-benzyl-2-nitrobutanedioic acid
CID 160748405
3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid
CID 69050988
4,4-difluoro-3-oxo-5-phenylpentanoic acid
CID 118342949
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
2-benzylsulfinyl-2-hydroxybutanedioic acid
CID 70615566
2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid?
The IUPAC name of 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid (CID 87674989) is 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid.
What is the SMILES notation for 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid?
The canonical SMILES for 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid is O=C(O)CC(S)(Cc1ccccc1)C(=S)S.
What is the InChIKey of 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid?
The InChIKey is NBABVKNIVPBYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S3/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid?
3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid has a molecular weight of 272.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 87674989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).