2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid

C14H17ClN2O3S — CID 104763111

IUPAC2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(C)(C)Cn1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C14H17ClN2O3S/c1-14(2,20-3)8-17-11-6-9(15)4-5-10(11)16-13(17)21-7-12(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyZUBJIYCZFHHESF-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.29
Rot. Bonds6

About 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104763111) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104763111
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(C)(C)Cn1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C14H17ClN2O3S/c1-14(2,20-3)8-17-11-6-9(15)4-5-10(11)16-13(17)21-7-12(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyZUBJIYCZFHHESF-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 104763095
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
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-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290
2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137
2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017273
2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347347
2-(6-chloro-1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470231

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 104763111) is 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid is COC(C)(C)Cn1c(SCC(=O)O)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is ZUBJIYCZFHHESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-14(2,20-3)8-17-11-6-9(15)4-5-10(11)16-13(17)21-7-12(18)19/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 328.82 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104763111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).