3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid

C12H14O2S — CID 154163446

IUPAC3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid
SMILESCc1c(SCC2CC2)cccc1C(=O)O
InChIInChI=1S/C12H14O2S/c1-8-10(12(13)14)3-2-4-11(8)15-7-9-5-6-9/h2-4,9H,5-7H2,1H3,(H,13,14)
InChIKeyBUTUGOFIUSJBJQ-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.20
Rot. Bonds4

About 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid

3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid (PubChem CID 154163446) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid
PubChem CID154163446
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid
SMILESCc1c(SCC2CC2)cccc1C(=O)O
InChIInChI=1S/C12H14O2S/c1-8-10(12(13)14)3-2-4-11(8)15-7-9-5-6-9/h2-4,9H,5-7H2,1H3,(H,13,14)
InChIKeyBUTUGOFIUSJBJQ-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
CID 115547630
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
2-amino-3-(cyclopentylmethylsulfanyl)benzamide
CID 115547631
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid
CID 81435979
3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 43737246
cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
CID 174867146
4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid
CID 125469051
2,3-dimethylterephthalic acid
CID 158313107
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid?
The IUPAC name of 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid (CID 154163446) is 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid is Cc1c(SCC2CC2)cccc1C(=O)O.
What is the InChIKey of 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid?
The InChIKey is BUTUGOFIUSJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-8-10(12(13)14)3-2-4-11(8)15-7-9-5-6-9/h2-4,9H,5-7H2,1H3,(H,13,14).
What are the key properties of 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid?
3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid has a molecular weight of 222.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid is sourced from PubChem (CID 154163446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).