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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Related Compounds

1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone
CID 107750412
2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107761312
4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid
CID 107752881
1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione
CID 107750414
[4,6-dimethyl-2-(2-methyloxolan-3-yl)sulfanyl-3-pyridinyl]methanamine
CID 107751923
1-(3,4-dimethylphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752409
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
2-methyl-4-propan-2-ylsulfanylbenzoic acid
CID 81293778
5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 107749260
2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid
CID 107134197
1-(2,4-dichlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752435
5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 107746094

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).