3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol

C10H10F2N2S — CID 67592599

IUPAC3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol
SMILESCc1c(S)ccc2ncn(CC(F)F)c12
InChIInChI=1S/C10H10F2N2S/c1-6-8(15)3-2-7-10(6)14(5-13-7)4-9(11)12/h2-3,5,9,15H,4H2,1H3
InChIKeyIORNNGUEJZVDAA-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.90
Rot. Bonds2

About 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol

3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol (PubChem CID 67592599) has the molecular formula C10H10F2N2S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol
PubChem CID67592599
Molecular FormulaC10H10F2N2S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol
SMILESCc1c(S)ccc2ncn(CC(F)F)c12
InChIInChI=1S/C10H10F2N2S/c1-6-8(15)3-2-7-10(6)14(5-13-7)4-9(11)12/h2-3,5,9,15H,4H2,1H3
InChIKeyIORNNGUEJZVDAA-UHFFFAOYSA-N
XLogP2.90
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol?
The IUPAC name of 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol (CID 67592599) is 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol.
What is the SMILES notation for 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol?
The canonical SMILES for 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol is Cc1c(S)ccc2ncn(CC(F)F)c12.
What is the InChIKey of 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol?
The InChIKey is IORNNGUEJZVDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2S/c1-6-8(15)3-2-7-10(6)14(5-13-7)4-9(11)12/h2-3,5,9,15H,4H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol?
3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol has a molecular weight of 228.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-4-methylbenzimidazole-5-thiol is sourced from PubChem (CID 67592599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).