4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid

C13H16O2S — CID 134384719

IUPAC4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1C(C)C1CCS1
InChIInChI=1S/C13H16O2S/c1-8-3-4-10(13(14)15)7-11(8)9(2)12-5-6-16-12/h3-4,7,9,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyBXQRNWYKNLNUJG-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.30
Rot. Bonds3

About 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid

4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid (PubChem CID 134384719) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid
PubChem CID134384719
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1C(C)C1CCS1
InChIInChI=1S/C13H16O2S/c1-8-3-4-10(13(14)15)7-11(8)9(2)12-5-6-16-12/h3-4,7,9,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyBXQRNWYKNLNUJG-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 23530580
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4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
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3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
CID 55274508
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
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CID 171894105
4-methyl-3-pyrrolidin-3-ylbenzoic acid
CID 170156424
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
3-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 43401355
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
3-cyclopentylsulfonyl-4-methylbenzoic acid
CID 43140797

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid?
The IUPAC name of 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid (CID 134384719) is 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid is Cc1ccc(C(=O)O)cc1C(C)C1CCS1.
What is the InChIKey of 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid?
The InChIKey is BXQRNWYKNLNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-8-3-4-10(13(14)15)7-11(8)9(2)12-5-6-16-12/h3-4,7,9,12H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid?
4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 134384719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).