2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid

C16H16O3S — CID 43238209

IUPAC2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
SMILESCc1cccc(OCCSc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H16O3S/c1-12-5-4-6-13(11-12)19-9-10-20-15-8-3-2-7-14(15)16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyPUVYFNVZHGUBND-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.86
Rot. Bonds6

About 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid

2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid (PubChem CID 43238209) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
PubChem CID43238209
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
SMILESCc1cccc(OCCSc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H16O3S/c1-12-5-4-6-13(11-12)19-9-10-20-15-8-3-2-7-14(15)16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyPUVYFNVZHGUBND-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941993
2-methyl-6-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79147343
3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid
CID 66138507
5-methyl-2-(2-phenoxyethylsulfanyl)aniline
CID 43302590
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
1-(2-chlorophenyl)-3-(3-methylphenoxy)propan-1-one
CID 105081455
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid?
The IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid (CID 43238209) is 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid is Cc1cccc(OCCSc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid?
The InChIKey is PUVYFNVZHGUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-12-5-4-6-13(11-12)19-9-10-20-15-8-3-2-7-14(15)16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid?
2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 43238209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).