3-(3-chloro-5-methylthiophen-2-yl)propanoic acid

C8H9ClO2S — CID 83882153

IUPAC3-(3-chloro-5-methylthiophen-2-yl)propanoic acid
SMILESCc1cc(Cl)c(CCC(=O)O)s1
InChIInChI=1S/C8H9ClO2S/c1-5-4-6(9)7(12-5)2-3-8(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyXQCIQKDXJWJUGS-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.73
Rot. Bonds3

About 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid

3-(3-chloro-5-methylthiophen-2-yl)propanoic acid (PubChem CID 83882153) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-methylthiophen-2-yl)propanoic acid
PubChem CID83882153
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name3-(3-chloro-5-methylthiophen-2-yl)propanoic acid
SMILESCc1cc(Cl)c(CCC(=O)O)s1
InChIInChI=1S/C8H9ClO2S/c1-5-4-6(9)7(12-5)2-3-8(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyXQCIQKDXJWJUGS-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 81157302
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3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
3-(5-methyl-2H-thieno[3,2-c]pyrazol-3-yl)propanoic acid
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3-(2-chloro-6-methylphenyl)propanoic acid
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CID 57198263

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid?
The IUPAC name of 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid (CID 83882153) is 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid is Cc1cc(Cl)c(CCC(=O)O)s1.
What is the InChIKey of 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid?
The InChIKey is XQCIQKDXJWJUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-5-4-6(9)7(12-5)2-3-8(10)11/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid?
3-(3-chloro-5-methylthiophen-2-yl)propanoic acid has a molecular weight of 204.68 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 83882153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).