3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid

C13H14N2O2S — CID 107297656

IUPAC3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CC3CCSC3)c12
InChIInChI=1S/C13H14N2O2S/c16-13(17)10-2-1-3-11-12(10)15(8-14-11)6-9-4-5-18-7-9/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyUIFWEGNBRKDCIC-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.49
Rot. Bonds3

About 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid

3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid (PubChem CID 107297656) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid
PubChem CID107297656
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CC3CCSC3)c12
InChIInChI=1S/C13H14N2O2S/c16-13(17)10-2-1-3-11-12(10)15(8-14-11)6-9-4-5-18-7-9/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyUIFWEGNBRKDCIC-UHFFFAOYSA-N
XLogP2.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933261
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101518
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114400968
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
CID 112577152
3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid
CID 106176228
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984

Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid (CID 107297656) is 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(CC3CCSC3)c12.
What is the InChIKey of 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid?
The InChIKey is UIFWEGNBRKDCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-13(17)10-2-1-3-11-12(10)15(8-14-11)6-9-4-5-18-7-9/h1-3,8-9H,4-7H2,(H,16,17).
What are the key properties of 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid?
3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 107297656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).