3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid

C14H18O4S — CID 11536480

IUPAC3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid
SMILESCSCCCC(Cc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C14H18O4S/c1-19-7-3-6-12(14(17)18)9-10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyAIYUYGAIQKHWOE-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.77
Rot. Bonds8

About 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid

3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid (PubChem CID 11536480) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid.

Molecular Properties

Compound Name3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid
PubChem CID11536480
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid
SMILESCSCCCC(Cc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C14H18O4S/c1-19-7-3-6-12(14(17)18)9-10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyAIYUYGAIQKHWOE-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid?
The IUPAC name of 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid (CID 11536480) is 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid.
What is the SMILES notation for 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid?
The canonical SMILES for 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid is CSCCCC(Cc1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid?
The InChIKey is AIYUYGAIQKHWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-19-7-3-6-12(14(17)18)9-10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid?
3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-5-methylsulfanylpentyl)benzoic acid is sourced from PubChem (CID 11536480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).