2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid

C15H20O3S — CID 63098270

IUPAC2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid
SMILESCOc1ccccc1SC1CCCCCC1C(=O)O
InChIInChI=1S/C15H20O3S/c1-18-12-8-5-6-10-14(12)19-13-9-4-2-3-7-11(13)15(16)17/h5-6,8,10-11,13H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyGXMMWRICGIXIKG-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.82
Rot. Bonds4

About 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid

2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid (PubChem CID 63098270) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid
PubChem CID63098270
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid
SMILESCOc1ccccc1SC1CCCCCC1C(=O)O
InChIInChI=1S/C15H20O3S/c1-18-12-8-5-6-10-14(12)19-13-9-4-2-3-7-11(13)15(16)17/h5-6,8,10-11,13H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyGXMMWRICGIXIKG-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 63099643
(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 67680161
2-(2-methoxyphenyl)sulfanylcycloheptan-1-amine
CID 64628119
2-(2-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile
CID 61296540
2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80996671
[2-(2-methoxyphenyl)sulfanylcyclopentyl]methanamine
CID 61290925
2-(3-methoxy-2-pyridinyl)cycloheptane-1-carboxylic acid
CID 114054225
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
2-(5-fluoro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 82782977
(2-cyclohexylsulfanylphenyl) acetate
CID 10514848
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
2-methylsulfanylcycloheptane-1-carboxylic acid
CID 63098267

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid?
The IUPAC name of 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid (CID 63098270) is 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid is COc1ccccc1SC1CCCCCC1C(=O)O.
What is the InChIKey of 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid?
The InChIKey is GXMMWRICGIXIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-18-12-8-5-6-10-14(12)19-13-9-4-2-3-7-11(13)15(16)17/h5-6,8,10-11,13H,2-4,7,9H2,1H3,(H,16,17).
What are the key properties of 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid?
2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 63098270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).