2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

C14H15ClN2O3S — CID 104836668

IUPAC2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2c(Cl)cccc2n1CC1CCCO1
InChIInChI=1S/C14H15ClN2O3S/c15-10-4-1-5-11-13(10)16-14(21-8-12(18)19)17(11)7-9-3-2-6-20-9/h1,4-5,9H,2-3,6-8H2,(H,18,19)
InChIKeyNGMFHDLLIYBJPC-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.05
Rot. Bonds5

About 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104836668) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104836668
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2c(Cl)cccc2n1CC1CCCO1
InChIInChI=1S/C14H15ClN2O3S/c15-10-4-1-5-11-13(10)16-14(21-8-12(18)19)17(11)7-9-3-2-6-20-9/h1,4-5,9H,2-3,6-8H2,(H,18,19)
InChIKeyNGMFHDLLIYBJPC-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(oxolan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79292551
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836732
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336757
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662
2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836688
4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
CID 121393283
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
N-(2,6-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17284725

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 104836668) is 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2c(Cl)cccc2n1CC1CCCO1.
What is the InChIKey of 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is NGMFHDLLIYBJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-10-4-1-5-11-13(10)16-14(21-8-12(18)19)17(11)7-9-3-2-6-20-9/h1,4-5,9H,2-3,6-8H2,(H,18,19).
What are the key properties of 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 326.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104836668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).