3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid

C13H16O3S — CID 107746125

IUPAC3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
SMILESCC1OCCC1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16O3S/c1-9-12(5-6-16-9)17-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H,14,15)
InChIKeyIFZDTCPTTOAXEW-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.80
Rot. Bonds4

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

3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 107746125) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
PubChem CID107746125
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
SMILESCC1OCCC1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16O3S/c1-9-12(5-6-16-9)17-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H,14,15)
InChIKeyIFZDTCPTTOAXEW-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide
CID 97326732
3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid
CID 107760732
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
CID 107753094
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 107746094
3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
CID 82725233
3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
CID 107746132
4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid
CID 107752881
3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid
CID 120550350
3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid
CID 122031730

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid (CID 107746125) is 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid is CC1OCCC1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is IFZDTCPTTOAXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-12(5-6-16-9)17-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid?
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 107746125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).