1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid

C16H20O3S — CID 117472322

IUPAC1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C2CCSCC2)cc1C1(C(=O)O)CC1
InChIInChI=1S/C16H20O3S/c1-19-14-3-2-12(11-4-8-20-9-5-11)10-13(14)16(6-7-16)15(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)
InChIKeyUWZHWZDSAXNRNH-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.42
Rot. Bonds4

About 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid

1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117472322) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117472322
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C2CCSCC2)cc1C1(C(=O)O)CC1
InChIInChI=1S/C16H20O3S/c1-19-14-3-2-12(11-4-8-20-9-5-11)10-13(14)16(6-7-16)15(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)
InChIKeyUWZHWZDSAXNRNH-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-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-methoxy-5-(thian-4-yl)phenol
CID 84689296
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346
2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone
CID 117417969
1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117493421
4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
CID 117494216
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-[2-methoxy-5-(2-methylbutan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117410551
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(5-hydroxy-2,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117348579
4-(2,5-dimethoxyphenyl)piperidine-4-carboxylic acid
CID 82091719
2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile
CID 117371708
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid (CID 117472322) is 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid is COc1ccc(C2CCSCC2)cc1C1(C(=O)O)CC1.
What is the InChIKey of 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UWZHWZDSAXNRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-19-14-3-2-12(11-4-8-20-9-5-11)10-13(14)16(6-7-16)15(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18).
What are the key properties of 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117472322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).