2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid

C14H17ClN2O2S — CID 43659624

IUPAC2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCn1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C14H17ClN2O2S/c1-9(2)5-6-17-12-4-3-10(15)7-11(12)16-14(17)20-8-13(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyWRKPSKKXZZPJIK-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.91
Rot. Bonds6

About 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43659624) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID43659624
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCn1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C14H17ClN2O2S/c1-9(2)5-6-17-12-4-3-10(15)7-11(12)16-14(17)20-8-13(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyWRKPSKKXZZPJIK-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-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66079792
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43659809
2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 46672821
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid (CID 43659624) is 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)CCn1c(SCC(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WRKPSKKXZZPJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-9(2)5-6-17-12-4-3-10(15)7-11(12)16-14(17)20-8-13(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-chloro-1-(3-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-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43659624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).