2-(thiolan-3-ylmethyl)benzoic acid

C12H14O2S — CID 105479602

IUPAC2-(thiolan-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CC1CCSC1
InChIInChI=1S/C12H14O2S/c13-12(14)11-4-2-1-3-10(11)7-9-5-6-15-8-9/h1-4,9H,5-8H2,(H,13,14)
InChIKeyZHZPTMRPUCEONF-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.68
Rot. Bonds3

About 2-(thiolan-3-ylmethyl)benzoic acid

2-(thiolan-3-ylmethyl)benzoic acid (PubChem CID 105479602) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(thiolan-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(thiolan-3-ylmethyl)benzoic acid
PubChem CID105479602
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-(thiolan-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CC1CCSC1
InChIInChI=1S/C12H14O2S/c13-12(14)11-4-2-1-3-10(11)7-9-5-6-15-8-9/h1-4,9H,5-8H2,(H,13,14)
InChIKeyZHZPTMRPUCEONF-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-(thiiran-2-ylmethyl)benzoic acid
CID 142661852
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid
CID 103063941
3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 107297656
2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid
CID 83135925
2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid
CID 129469407
2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296385
3-(thian-3-ylmethyl)benzoic acid
CID 105498140
2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid
CID 70483576
2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
CID 146599542
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-ylmethyl)benzoic acid?
The IUPAC name of 2-(thiolan-3-ylmethyl)benzoic acid (CID 105479602) is 2-(thiolan-3-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(thiolan-3-ylmethyl)benzoic acid?
The canonical SMILES for 2-(thiolan-3-ylmethyl)benzoic acid is O=C(O)c1ccccc1CC1CCSC1.
What is the InChIKey of 2-(thiolan-3-ylmethyl)benzoic acid?
The InChIKey is ZHZPTMRPUCEONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-12(14)11-4-2-1-3-10(11)7-9-5-6-15-8-9/h1-4,9H,5-8H2,(H,13,14).
What are the key properties of 2-(thiolan-3-ylmethyl)benzoic acid?
2-(thiolan-3-ylmethyl)benzoic acid has a molecular weight of 222.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-ylmethyl)benzoic acid is sourced from PubChem (CID 105479602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).