2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C14H17ClN2O2S — CID 104836688

IUPAC2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)C(C)n1c(SCC(=O)O)nc2c(Cl)cccc21
InChIInChI=1S/C14H17ClN2O2S/c1-8(2)9(3)17-11-6-4-5-10(15)13(11)16-14(17)20-7-12(18)19/h4-6,8-9H,7H2,1-3H3,(H,18,19)
InChIKeyTYMIQINSLXIEDI-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104836688) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104836688
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)C(C)n1c(SCC(=O)O)nc2c(Cl)cccc21
InChIInChI=1S/C14H17ClN2O2S/c1-8(2)9(3)17-11-6-4-5-10(15)13(11)16-14(17)20-7-12(18)19/h4-6,8-9H,7H2,1-3H3,(H,18,19)
InChIKeyTYMIQINSLXIEDI-UHFFFAOYSA-N
XLogP4.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836712
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-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836728
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61472464
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-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 64604078
2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661304
2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 104836688) is 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)C(C)n1c(SCC(=O)O)nc2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is TYMIQINSLXIEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-8(2)9(3)17-11-6-4-5-10(15)13(11)16-14(17)20-7-12(18)19/h4-6,8-9H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 312.82 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104836688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).