2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid

C14H17ClN2O2S — CID 115470232

IUPAC2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCC(CC)n1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C14H17ClN2O2S/c1-3-10(4-2)17-12-7-9(15)5-6-11(12)16-14(17)20-8-13(18)19/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyNCNLFXSSYQONJU-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.23
Rot. Bonds6

About 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid

2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 115470232) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID115470232
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCC(CC)n1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C14H17ClN2O2S/c1-3-10(4-2)17-12-7-9(15)5-6-11(12)16-14(17)20-8-13(18)19/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyNCNLFXSSYQONJU-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017273
2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115508515
2-(6-chloro-1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470231
2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470259
2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
CID 115470270
2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid (CID 115470232) is 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid is CCC(CC)n1c(SCC(=O)O)nc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is NCNLFXSSYQONJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-3-10(4-2)17-12-7-9(15)5-6-11(12)16-14(17)20-8-13(18)19/h5-7,10H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 312.82 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 115470232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).