2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid

C15H18O3S — CID 125468390

IUPAC2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C2CC2)c1[S@](=O)CC1CC1
InChIInChI=1S/C15H18O3S/c1-9-2-7-12(15(16)17)13(11-5-6-11)14(9)19(18)8-10-3-4-10/h2,7,10-11H,3-6,8H2,1H3,(H,16,17)/t19-/m1/s1
InChIKeyPVAHSEDRGULVJD-LJQANCHMSA-N
MW278.37 g/mol
LogP3.09
Rot. Bonds5

About 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid

2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid (PubChem CID 125468390) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid
PubChem CID125468390
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C2CC2)c1[S@](=O)CC1CC1
InChIInChI=1S/C15H18O3S/c1-9-2-7-12(15(16)17)13(11-5-6-11)14(9)19(18)8-10-3-4-10/h2,7,10-11H,3-6,8H2,1H3,(H,16,17)/t19-/m1/s1
InChIKeyPVAHSEDRGULVJD-LJQANCHMSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-4-methyl-3-(2-methylpropyl)benzoic acid
CID 165178848
2-cyclobutyl-3,4-dimethylbenzoic acid
CID 142717985
2,3-bis(4-hydroxycyclohexyl)terephthalic acid
CID 67893877
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
1-cyclopentyl-7-methylnaphthalene-2-carboxylic acid
CID 115057687
2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid
CID 67854018
2,3-dimethylterephthalic acid
CID 158313107
2-cyclopropyl-3-(diethylcarbamoyl)benzoic acid
CID 169452019
3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid
CID 154163446
4-(cyclobutylmethylsulfinyl)benzoic acid
CID 65457922
4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid
CID 125469051
2-(cyclopropylmethylsulfinyl)-6-methylaniline
CID 81187064

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid?
The IUPAC name of 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid (CID 125468390) is 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid?
The canonical SMILES for 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C2CC2)c1[S@](=O)CC1CC1.
What is the InChIKey of 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid?
The InChIKey is PVAHSEDRGULVJD-LJQANCHMSA-N. The full InChI is InChI=1S/C15H18O3S/c1-9-2-7-12(15(16)17)13(11-5-6-11)14(9)19(18)8-10-3-4-10/h2,7,10-11H,3-6,8H2,1H3,(H,16,17)/t19-/m1/s1.
What are the key properties of 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid?
2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid has a molecular weight of 278.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(R)-cyclopropylmethylsulfinyl]-4-methylbenzoic acid is sourced from PubChem (CID 125468390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).