2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid

C12H12F2N2O2S — CID 115407781

IUPAC2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2CC(F)F
InChIInChI=1S/C12H12F2N2O2S/c1-7-2-3-9-8(4-7)15-12(19-6-11(17)18)16(9)5-10(13)14/h2-4,10H,5-6H2,1H3,(H,17,18)
InChIKeyKFGITRBSBZTPFR-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.79
Rot. Bonds5

About 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115407781) has the molecular formula C12H12F2N2O2S and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID115407781
Molecular FormulaC12H12F2N2O2S
Molecular Weight286.30 g/mol
Exact Mass286.06
IUPAC Name2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2CC(F)F
InChIInChI=1S/C12H12F2N2O2S/c1-7-2-3-9-8(4-7)15-12(19-6-11(17)18)16(9)5-10(13)14/h2-4,10H,5-6H2,1H3,(H,17,18)
InChIKeyKFGITRBSBZTPFR-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 82940267
2-[5-methyl-1-(1-methylcyclopentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 64689211
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-(5-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352164

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 115407781) is 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid is Cc1ccc2c(c1)nc(SCC(=O)O)n2CC(F)F.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is KFGITRBSBZTPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S/c1-7-2-3-9-8(4-7)15-12(19-6-11(17)18)16(9)5-10(13)14/h2-4,10H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 286.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115407781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).