6-phenyl-2-(sulfanylmethyl)hexanoic acid

C13H18O2S — CID 10900700

IUPAC6-phenyl-2-(sulfanylmethyl)hexanoic acid
SMILESO=C(O)C(CS)CCCCc1ccccc1
InChIInChI=1S/C13H18O2S/c14-13(15)12(10-16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,16H,4-5,8-10H2,(H,14,15)
InChIKeyVYJJMVWXARXBQC-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.03
Rot. Bonds7

About 6-phenyl-2-(sulfanylmethyl)hexanoic acid

6-phenyl-2-(sulfanylmethyl)hexanoic acid (PubChem CID 10900700) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 6-phenyl-2-(sulfanylmethyl)hexanoic acid.

Molecular Properties

Compound Name6-phenyl-2-(sulfanylmethyl)hexanoic acid
PubChem CID10900700
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name6-phenyl-2-(sulfanylmethyl)hexanoic acid
SMILESO=C(O)C(CS)CCCCc1ccccc1
InChIInChI=1S/C13H18O2S/c14-13(15)12(10-16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,16H,4-5,8-10H2,(H,14,15)
InChIKeyVYJJMVWXARXBQC-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-(2-cyanoethyl)-6-phenylhexanoic acid
CID 172865631
2,8-bis(sulfanylmethyl)nonanedioic acid
CID 141431047
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
5-phenyl-2-(phosphorosomethyl)pentanoic acid
CID 172849260
(2S)-2,5-diphenylpentanoic acid
CID 7054365
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
(2S)-2-amino-5-phenylpentane-1-thiol
CID 87877101
2-nitroso-6-phenylhexanoic acid
CID 57068529
2-amino-7-phenylheptanoic acid
CID 85132413

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(sulfanylmethyl)hexanoic acid?
The IUPAC name of 6-phenyl-2-(sulfanylmethyl)hexanoic acid (CID 10900700) is 6-phenyl-2-(sulfanylmethyl)hexanoic acid.
What is the SMILES notation for 6-phenyl-2-(sulfanylmethyl)hexanoic acid?
The canonical SMILES for 6-phenyl-2-(sulfanylmethyl)hexanoic acid is O=C(O)C(CS)CCCCc1ccccc1.
What is the InChIKey of 6-phenyl-2-(sulfanylmethyl)hexanoic acid?
The InChIKey is VYJJMVWXARXBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c14-13(15)12(10-16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,16H,4-5,8-10H2,(H,14,15).
What are the key properties of 6-phenyl-2-(sulfanylmethyl)hexanoic acid?
6-phenyl-2-(sulfanylmethyl)hexanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(sulfanylmethyl)hexanoic acid is sourced from PubChem (CID 10900700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).