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

C14H17ClN2O2S — CID 104836728

IUPAC2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)Cn1c(SCC(=O)O)nc2c(Cl)cccc21
InChIInChI=1S/C14H17ClN2O2S/c1-3-9(2)7-17-11-6-4-5-10(15)13(11)16-14(17)20-8-12(18)19/h4-6,9H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyVZFQVQFRYQXEQR-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.91
Rot. Bonds6

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

2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104836728) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104836728
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)Cn1c(SCC(=O)O)nc2c(Cl)cccc21
InChIInChI=1S/C14H17ClN2O2S/c1-3-9(2)7-17-11-6-4-5-10(15)13(11)16-14(17)20-8-12(18)19/h4-6,9H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyVZFQVQFRYQXEQR-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836712
2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836688
2-[4-chloro-1-(4-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836697
2-[4-chloro-1-(1-cyclopropylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836698
2-[4-chloro-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836732
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661304
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79297696
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid (CID 104836728) is 2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C)Cn1c(SCC(=O)O)nc2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VZFQVQFRYQXEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-3-9(2)7-17-11-6-4-5-10(15)13(11)16-14(17)20-8-12(18)19/h4-6,9H,3,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 312.82 g/mol, XLogP of 3.91, 6 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-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104836728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).