2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid

C14H17ClN2O2S — CID 104836709

IUPAC2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)Cn1c(SCC(=O)O)nc2c(Cl)cccc21
InChIInChI=1S/C14H17ClN2O2S/c1-14(2,3)8-17-10-6-4-5-9(15)12(10)16-13(17)20-7-11(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyVQIOASXOMTZGRO-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.91
Rot. Bonds4

About 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104836709) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104836709
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)Cn1c(SCC(=O)O)nc2c(Cl)cccc21
InChIInChI=1S/C14H17ClN2O2S/c1-14(2,3)8-17-10-6-4-5-9(15)12(10)16-13(17)20-7-11(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyVQIOASXOMTZGRO-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 104836709) is 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)(C)Cn1c(SCC(=O)O)nc2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VQIOASXOMTZGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-14(2,3)8-17-10-6-4-5-9(15)12(10)16-13(17)20-7-11(18)19/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 312.82 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104836709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).