4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid

C12H16O4S2 — CID 117465985

IUPAC4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid
SMILESCSc1cc(CCCC(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C12H16O4S2/c1-17-10-8-9(4-3-5-12(13)14)6-7-11(10)18(2,15)16/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyQCRIXMFIEIYMET-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.22
Rot. Bonds6

About 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid

4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid (PubChem CID 117465985) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid
PubChem CID117465985
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid
SMILESCSc1cc(CCCC(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C12H16O4S2/c1-17-10-8-9(4-3-5-12(13)14)6-7-11(10)18(2,15)16/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyQCRIXMFIEIYMET-UHFFFAOYSA-N
XLogP2.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
CID 70413182
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene
CID 68517408
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
CID 117357987
methyl 2-methylsulfanyl-4-propylbenzenesulfonate
CID 175409882
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid (CID 117465985) is 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid is CSc1cc(CCCC(=O)O)ccc1S(C)(=O)=O.
What is the InChIKey of 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid?
The InChIKey is QCRIXMFIEIYMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-17-10-8-9(4-3-5-12(13)14)6-7-11(10)18(2,15)16/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid?
4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117465985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).