3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid

C13H16O3S — CID 103132733

IUPAC3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid
SMILESCC1CCC(CSc2cccc(C(=O)O)c2)O1
InChIInChI=1S/C13H16O3S/c1-9-5-6-11(16-9)8-17-12-4-2-3-10(7-12)13(14)15/h2-4,7,9,11H,5-6,8H2,1H3,(H,14,15)
InChIKeyKTVXYLSRGLNXSV-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.04
Rot. Bonds4

About 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid

3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid (PubChem CID 103132733) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid
PubChem CID103132733
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid
SMILESCC1CCC(CSc2cccc(C(=O)O)c2)O1
InChIInChI=1S/C13H16O3S/c1-9-5-6-11(16-9)8-17-12-4-2-3-10(7-12)13(14)15/h2-4,7,9,11H,5-6,8H2,1H3,(H,14,15)
InChIKeyKTVXYLSRGLNXSV-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid (CID 103132733) is 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid is CC1CCC(CSc2cccc(C(=O)O)c2)O1.
What is the InChIKey of 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is KTVXYLSRGLNXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-5-6-11(16-9)8-17-12-4-2-3-10(7-12)13(14)15/h2-4,7,9,11H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid?
3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 252.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 103132733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).