4-[(3-methylphenyl)methylsulfanyl]butanoic acid

C12H16O2S — CID 60644612

IUPAC4-[(3-methylphenyl)methylsulfanyl]butanoic acid
SMILESCc1cccc(CSCCCC(=O)O)c1
InChIInChI=1S/C12H16O2S/c1-10-4-2-5-11(8-10)9-15-7-3-6-12(13)14/h2,4-5,8H,3,6-7,9H2,1H3,(H,13,14)
InChIKeyHTHQKFBZKROPSW-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.09
Rot. Bonds6

About 4-[(3-methylphenyl)methylsulfanyl]butanoic acid

4-[(3-methylphenyl)methylsulfanyl]butanoic acid (PubChem CID 60644612) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylsulfanyl]butanoic acid
PubChem CID60644612
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name4-[(3-methylphenyl)methylsulfanyl]butanoic acid
SMILESCc1cccc(CSCCCC(=O)O)c1
InChIInChI=1S/C12H16O2S/c1-10-4-2-5-11(8-10)9-15-7-3-6-12(13)14/h2,4-5,8H,3,6-7,9H2,1H3,(H,13,14)
InChIKeyHTHQKFBZKROPSW-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzylsulfanylbutanoic acid
CID 22388924
4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 43000863
5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60989313
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
CID 117098055
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 62314996
N-(2-aminophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
CID 62771444
pentanedioic acid;toluene
CID 159822689
3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60845413

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 4-[(3-methylphenyl)methylsulfanyl]butanoic acid (CID 60644612) is 4-[(3-methylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 4-[(3-methylphenyl)methylsulfanyl]butanoic acid is Cc1cccc(CSCCCC(=O)O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is HTHQKFBZKROPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10-4-2-5-11(8-10)9-15-7-3-6-12(13)14/h2,4-5,8H,3,6-7,9H2,1H3,(H,13,14).
What are the key properties of 4-[(3-methylphenyl)methylsulfanyl]butanoic acid?
4-[(3-methylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 224.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60644612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).