2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid

C13H16O3S — CID 107747190

IUPAC2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid
SMILESCc1cc(SC2CCOC2C)ccc1C(=O)O
InChIInChI=1S/C13H16O3S/c1-8-7-10(3-4-11(8)13(14)15)17-12-5-6-16-9(12)2/h3-4,7,9,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyOXYFKQGKPXWRQB-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.96
Rot. Bonds3

About 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid

2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid (PubChem CID 107747190) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid
PubChem CID107747190
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid
SMILESCc1cc(SC2CCOC2C)ccc1C(=O)O
InChIInChI=1S/C13H16O3S/c1-8-7-10(3-4-11(8)13(14)15)17-12-5-6-16-9(12)2/h3-4,7,9,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyOXYFKQGKPXWRQB-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid (CID 107747190) is 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid is Cc1cc(SC2CCOC2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid?
The InChIKey is OXYFKQGKPXWRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-8-7-10(3-4-11(8)13(14)15)17-12-5-6-16-9(12)2/h3-4,7,9,12H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid?
2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 107747190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).