8-benzylsulfanyl-3,3-dihydroxyoctanamide

C15H23NO3S — CID 155578789

IUPAC8-benzylsulfanyl-3,3-dihydroxyoctanamide
SMILESNC(=O)CC(O)(O)CCCCCSCc1ccccc1
InChIInChI=1S/C15H23NO3S/c16-14(17)11-15(18,19)9-5-2-6-10-20-12-13-7-3-1-4-8-13/h1,3-4,7-8,18-19H,2,5-6,9-12H2,(H2,16,17)
InChIKeyJPSOTQPJUXPRKI-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.04
Rot. Bonds10

About 8-benzylsulfanyl-3,3-dihydroxyoctanamide

8-benzylsulfanyl-3,3-dihydroxyoctanamide (PubChem CID 155578789) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 8-benzylsulfanyl-3,3-dihydroxyoctanamide.

Molecular Properties

Compound Name8-benzylsulfanyl-3,3-dihydroxyoctanamide
PubChem CID155578789
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name8-benzylsulfanyl-3,3-dihydroxyoctanamide
SMILESNC(=O)CC(O)(O)CCCCCSCc1ccccc1
InChIInChI=1S/C15H23NO3S/c16-14(17)11-15(18,19)9-5-2-6-10-20-12-13-7-3-1-4-8-13/h1,3-4,7-8,18-19H,2,5-6,9-12H2,(H2,16,17)
InChIKeyJPSOTQPJUXPRKI-UHFFFAOYSA-N
XLogP2.04
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917603
2-(1-Amino-1-oxohexan-2-yl)sulfanyl-2-phenylbutanoic acid
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2-(1-Amino-1-oxopropan-2-yl)sulfanyl-2-phenylbutanoic acid
CID 257207
2-(1-Amino-1-oxo-2-phenylbutan-2-yl)sulfanylhexanoic acid
CID 271654
2-(2-Aminoethylsulfanyl)-3-phenylpropanoic acid
CID 14158360
(2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid
CID 14158361
S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate
CID 22238786
3-Phenyl-2-propylsulfanylpropanamide
CID 22751595
6-(3-Amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid
CID 25063067
1-Carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid
CID 57088919
3-(2-Aminoethylsulfanyl)-3-phenylpropanoic acid
CID 57117134
CID 59705712
CID 59705712

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-3,3-dihydroxyoctanamide?
The IUPAC name of 8-benzylsulfanyl-3,3-dihydroxyoctanamide (CID 155578789) is 8-benzylsulfanyl-3,3-dihydroxyoctanamide.
What is the SMILES notation for 8-benzylsulfanyl-3,3-dihydroxyoctanamide?
The canonical SMILES for 8-benzylsulfanyl-3,3-dihydroxyoctanamide is NC(=O)CC(O)(O)CCCCCSCc1ccccc1.
What is the InChIKey of 8-benzylsulfanyl-3,3-dihydroxyoctanamide?
The InChIKey is JPSOTQPJUXPRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c16-14(17)11-15(18,19)9-5-2-6-10-20-12-13-7-3-1-4-8-13/h1,3-4,7-8,18-19H,2,5-6,9-12H2,(H2,16,17).
What are the key properties of 8-benzylsulfanyl-3,3-dihydroxyoctanamide?
8-benzylsulfanyl-3,3-dihydroxyoctanamide has a molecular weight of 297.42 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-3,3-dihydroxyoctanamide is sourced from PubChem (CID 155578789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).