4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid

C14H18O3S — CID 82052206

IUPAC4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)CCSC(C)C
InChIInChI=1S/C14H18O3S/c1-9(2)18-7-6-13(15)12-8-11(14(16)17)5-4-10(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeySSBMSFFNXHCHLF-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.41
Rot. Bonds6

About 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid

4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid (PubChem CID 82052206) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
PubChem CID82052206
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)CCSC(C)C
InChIInChI=1S/C14H18O3S/c1-9(2)18-7-6-13(15)12-8-11(14(16)17)5-4-10(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeySSBMSFFNXHCHLF-UHFFFAOYSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204
4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
CID 82052231
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
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4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
1-(4-methoxy-2,6-dimethylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82053009
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid
CID 112737363
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
CID 117180925

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid (CID 82052206) is 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid is Cc1ccc(C(=O)O)cc1C(=O)CCSC(C)C.
What is the InChIKey of 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid?
The InChIKey is SSBMSFFNXHCHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-9(2)18-7-6-13(15)12-8-11(14(16)17)5-4-10(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid?
4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid has a molecular weight of 266.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid is sourced from PubChem (CID 82052206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).