2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid

C14H17ClN2O2S — CID 43661268

IUPAC2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCn1c(SCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C14H17ClN2O2S/c1-9(2)6-7-17-13-10(15)4-3-5-11(13)16-14(17)20-8-12(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19)
InChIKeyRKVKKVSPRTYWDH-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.91
Rot. Bonds6

About 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid

2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43661268) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID43661268
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCn1c(SCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C14H17ClN2O2S/c1-9(2)6-7-17-13-10(15)4-3-5-11(13)16-14(17)20-8-12(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19)
InChIKeyRKVKKVSPRTYWDH-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-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661304
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 64604078
2-[7-chloro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330046
2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763092
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517303
2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid
CID 43327211
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054
2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836728
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517234

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid (CID 43661268) is 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)CCn1c(SCC(=O)O)nc2cccc(Cl)c21.
What is the InChIKey of 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is RKVKKVSPRTYWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-9(2)6-7-17-13-10(15)4-3-5-11(13)16-14(17)20-8-12(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[7-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-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43661268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).