2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid

C11H13ClO3S — CID 116852423

IUPAC2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid
SMILESCOc1c(C)cc(Cl)cc1SC(C)C(=O)O
InChIInChI=1S/C11H13ClO3S/c1-6-4-8(12)5-9(10(6)15-3)16-7(2)11(13)14/h4-5,7H,1-3H3,(H,13,14)
InChIKeyZBEWSLLDXXWNEI-UHFFFAOYSA-N
MW260.74 g/mol
LogP3.22
Rot. Bonds4

About 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid

2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid (PubChem CID 116852423) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid
PubChem CID116852423
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid
SMILESCOc1c(C)cc(Cl)cc1SC(C)C(=O)O
InChIInChI=1S/C11H13ClO3S/c1-6-4-8(12)5-9(10(6)15-3)16-7(2)11(13)14/h4-5,7H,1-3H3,(H,13,14)
InChIKeyZBEWSLLDXXWNEI-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58934547
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CID 155933420
2-[[5-Chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
CID 43244885
3-[[5-Chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
CID 43351212
3-[[5-Chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 64916884
3-[[5-Chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid
CID 66138713
2-[[5-Chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 81222473
2-[[5-Chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid
CID 105353000
2-[[5-Chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-3-methylbutanoic acid
CID 105353870
Methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319599
2-(5-Chloro-2-methoxyphenyl)sulfanylacetic acid
CID 20452446
3-Chloro-5-[(2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 21542276

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid (CID 116852423) is 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid is COc1c(C)cc(Cl)cc1SC(C)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid?
The InChIKey is ZBEWSLLDXXWNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-6-4-8(12)5-9(10(6)15-3)16-7(2)11(13)14/h4-5,7H,1-3H3,(H,13,14).
What are the key properties of 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid?
2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid has a molecular weight of 260.74 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).