2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid

C13H14N2O2S — CID 43670376

IUPAC2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2cc(C)ccc21
InChIInChI=1S/C13H14N2O2S/c1-3-6-15-11-5-4-9(2)7-10(11)14-13(15)18-8-12(16)17/h3-5,7H,1,6,8H2,2H3,(H,16,17)
InChIKeyCTEDFHMCENCNLN-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.71
Rot. Bonds5

About 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid

2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 43670376) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID43670376
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2cc(C)ccc21
InChIInChI=1S/C13H14N2O2S/c1-3-6-15-11-5-4-9(2)7-10(11)14-13(15)18-8-12(16)17/h3-5,7H,1,6,8H2,2H3,(H,16,17)
InChIKeyCTEDFHMCENCNLN-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-(5-chloro-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66111818
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-(5-methyl-3-prop-2-enylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 81138149
2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66088036
N-(2-chloro-4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251170
2-[5-methyl-1-(1-methylcyclopentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 64689211
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid (CID 43670376) is 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid is C=CCn1c(SCC(=O)O)nc2cc(C)ccc21.
What is the InChIKey of 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is CTEDFHMCENCNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-6-15-11-5-4-9(2)7-10(11)14-13(15)18-8-12(16)17/h3-5,7H,1,6,8H2,2H3,(H,16,17).
What are the key properties of 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 262.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 43670376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).