3-hydroxy-6-phenylhexanethioic S-acid

C12H16O2S — CID 87597942

IUPAC3-hydroxy-6-phenylhexanethioic S-acid
SMILESO=C(S)CC(O)CCCc1ccccc1
InChIInChI=1S/C12H16O2S/c13-11(9-12(14)15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)
InChIKeyYJTPKKSNJSFYTA-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.22
Rot. Bonds6

About 3-hydroxy-6-phenylhexanethioic S-acid

3-hydroxy-6-phenylhexanethioic S-acid (PubChem CID 87597942) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-hydroxy-6-phenylhexanethioic S-acid.

Molecular Properties

Compound Name3-hydroxy-6-phenylhexanethioic S-acid
PubChem CID87597942
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name3-hydroxy-6-phenylhexanethioic S-acid
SMILESO=C(S)CC(O)CCCc1ccccc1
InChIInChI=1S/C12H16O2S/c13-11(9-12(14)15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)
InChIKeyYJTPKKSNJSFYTA-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxy-6-phenylhexanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(aminomethyl)-6-phenylhexanethioic S-acid
CID 141082225
(2R)-5-phenylpentane-1,2-diol
CID 102483629
(2S)-2-amino-5-phenylpentanethioic S-acid
CID 57090129
1-chloro-7-phenylheptan-4-ol
CID 54140253
6-(4-fluorophenyl)-3-hydroxyhexanoic acid
CID 69088979
1-methylsulfonyl-5-phenylpentan-2-ol
CID 15270511
1-(dimethylamino)-5-phenylpentan-2-ol
CID 79087865
4-hydroxy-1,6-diphenylhexan-2-one
CID 24881473
2,2-dimethyl-8-phenyloctan-4-ol
CID 164840740
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
(2S)-2,5-diphenylpentanoic acid
CID 7054365
3-methyl-6-phenylhexan-2-one
CID 59396975

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-phenylhexanethioic S-acid?
The IUPAC name of 3-hydroxy-6-phenylhexanethioic S-acid (CID 87597942) is 3-hydroxy-6-phenylhexanethioic S-acid.
What is the SMILES notation for 3-hydroxy-6-phenylhexanethioic S-acid?
The canonical SMILES for 3-hydroxy-6-phenylhexanethioic S-acid is O=C(S)CC(O)CCCc1ccccc1.
What is the InChIKey of 3-hydroxy-6-phenylhexanethioic S-acid?
The InChIKey is YJTPKKSNJSFYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c13-11(9-12(14)15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15).
What are the key properties of 3-hydroxy-6-phenylhexanethioic S-acid?
3-hydroxy-6-phenylhexanethioic S-acid has a molecular weight of 224.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-phenylhexanethioic S-acid is sourced from PubChem (CID 87597942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).