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

C15H19ClN2O2S — CID 104836712

IUPAC2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)C(C)n1c(SCC(=O)O)nc2c(Cl)cccc21
InChIInChI=1S/C15H19ClN2O2S/c1-4-9(2)10(3)18-12-7-5-6-11(16)14(12)17-15(18)21-8-13(19)20/h5-7,9-10H,4,8H2,1-3H3,(H,19,20)
InChIKeyVMMCWOQJLDTCFA-UHFFFAOYSA-N
MW326.85 g/mol
LogP4.47
Rot. Bonds6

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

2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104836712) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104836712
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)C(C)n1c(SCC(=O)O)nc2c(Cl)cccc21
InChIInChI=1S/C15H19ClN2O2S/c1-4-9(2)10(3)18-12-7-5-6-11(16)14(12)17-15(18)21-8-13(19)20/h5-7,9-10H,4,8H2,1-3H3,(H,19,20)
InChIKeyVMMCWOQJLDTCFA-UHFFFAOYSA-N
XLogP4.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836728
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
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-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 64604078
2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 104836712) is 2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C)C(C)n1c(SCC(=O)O)nc2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VMMCWOQJLDTCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-4-9(2)10(3)18-12-7-5-6-11(16)14(12)17-15(18)21-8-13(19)20/h5-7,9-10H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 326.85 g/mol, XLogP of 4.47, 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-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104836712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).