4-[2-(sulfanylmethyl)tridecyl]benzoic acid

C21H34O2S — CID 21492427

IUPAC4-[2-(sulfanylmethyl)tridecyl]benzoic acid
SMILESCCCCCCCCCCCC(CS)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-19(17-24)16-18-12-14-20(15-13-18)21(22)23/h12-15,19,24H,2-11,16-17H2,1H3,(H,22,23)
InChIKeyZKODYEILQONSQG-UHFFFAOYSA-N
MW350.57 g/mol
LogP6.39
Rot. Bonds14

About 4-[2-(sulfanylmethyl)tridecyl]benzoic acid

4-[2-(sulfanylmethyl)tridecyl]benzoic acid (PubChem CID 21492427) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is 4-[2-(sulfanylmethyl)tridecyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(sulfanylmethyl)tridecyl]benzoic acid
PubChem CID21492427
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Name4-[2-(sulfanylmethyl)tridecyl]benzoic acid
SMILESCCCCCCCCCCCC(CS)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-19(17-24)16-18-12-14-20(15-13-18)21(22)23/h12-15,19,24H,2-11,16-17H2,1H3,(H,22,23)
InChIKeyZKODYEILQONSQG-UHFFFAOYSA-N
XLogP6.39
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 56.39
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

2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride
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4-[2-(sulfanylmethyl)tridecyl]benzonitrile
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4-[1-(4-heptylphenyl)heptyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(sulfanylmethyl)tridecyl]benzoic acid?
The IUPAC name of 4-[2-(sulfanylmethyl)tridecyl]benzoic acid (CID 21492427) is 4-[2-(sulfanylmethyl)tridecyl]benzoic acid.
What is the SMILES notation for 4-[2-(sulfanylmethyl)tridecyl]benzoic acid?
The canonical SMILES for 4-[2-(sulfanylmethyl)tridecyl]benzoic acid is CCCCCCCCCCCC(CS)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(sulfanylmethyl)tridecyl]benzoic acid?
The InChIKey is ZKODYEILQONSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-19(17-24)16-18-12-14-20(15-13-18)21(22)23/h12-15,19,24H,2-11,16-17H2,1H3,(H,22,23).
What are the key properties of 4-[2-(sulfanylmethyl)tridecyl]benzoic acid?
4-[2-(sulfanylmethyl)tridecyl]benzoic acid has a molecular weight of 350.57 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(sulfanylmethyl)tridecyl]benzoic acid is sourced from PubChem (CID 21492427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).