4-(4-methyl-3-methylsulfanylphenyl)butanoic acid

C12H16O2S — CID 117322469

IUPAC4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
SMILESCSc1cc(CCCC(=O)O)ccc1C
InChIInChI=1S/C12H16O2S/c1-9-6-7-10(8-11(9)15-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyRVPCBIURZQALBQ-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.12
Rot. Bonds5

About 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid

4-(4-methyl-3-methylsulfanylphenyl)butanoic acid (PubChem CID 117322469) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
PubChem CID117322469
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
SMILESCSc1cc(CCCC(=O)O)ccc1C
InChIInChI=1S/C12H16O2S/c1-9-6-7-10(8-11(9)15-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyRVPCBIURZQALBQ-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid
CID 117465985
6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
CID 70413182
3-(4-methyl-3-methylsulfanylphenyl)propan-1-amine
CID 117285805
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
CID 117357987
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
ethane;(4-methyl-3-methylsulfanylphenyl)methanol
CID 143859740
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid
CID 117300398
3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid
CID 71413686

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid (CID 117322469) is 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid is CSc1cc(CCCC(=O)O)ccc1C.
What is the InChIKey of 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid?
The InChIKey is RVPCBIURZQALBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9-6-7-10(8-11(9)15-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid?
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid has a molecular weight of 224.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 117322469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).