2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid

C13H16O3S — CID 107134197

IUPAC2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid
SMILESCc1ccc(SC2CCCOC2)cc1C(=O)O
InChIInChI=1S/C13H16O3S/c1-9-4-5-10(7-12(9)13(14)15)17-11-3-2-6-16-8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyCVLKHFVAXDJMRZ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.96
Rot. Bonds3

About 2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid

2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid (PubChem CID 107134197) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid
PubChem CID107134197
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid
SMILESCc1ccc(SC2CCCOC2)cc1C(=O)O
InChIInChI=1S/C13H16O3S/c1-9-4-5-10(7-12(9)13(14)15)17-11-3-2-6-16-8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyCVLKHFVAXDJMRZ-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-5-(oxan-3-ylsulfanyl)benzoic acid?
The IUPAC name of 2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid (CID 107134197) is 2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid is Cc1ccc(SC2CCCOC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid?
The InChIKey is CVLKHFVAXDJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-4-5-10(7-12(9)13(14)15)17-11-3-2-6-16-8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of 2-methyl-5-(oxan-3-ylsulfanyl)benzoic acid?
2-methyl-5-(oxan-3-ylsulfanyl)benzoic 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-5-(oxan-3-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107134197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).