3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one

C12H11F3N2OS — CID 117206333

IUPAC3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(C(F)(F)F)cccc2n1C1CCCS1
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)7-3-1-4-8-10(7)16-11(18)17(8)9-5-2-6-19-9/h1,3-4,9H,2,5-6H2,(H,16,18)
InChIKeyBNWLACNFZPSNFE-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.37
Rot. Bonds1

About 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one

3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117206333) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117206333
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(C(F)(F)F)cccc2n1C1CCCS1
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)7-3-1-4-8-10(7)16-11(18)17(8)9-5-2-6-19-9/h1,3-4,9H,2,5-6H2,(H,16,18)
InChIKeyBNWLACNFZPSNFE-UHFFFAOYSA-N
XLogP3.37
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-hydroxy-3-(thiolan-2-yl)-1H-benzimidazol-2-one
CID 117206373
3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206434
3-(1-ethylpiperidin-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206387
3-cyclohexyl-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262016
3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261758
3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207237
4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one
CID 117208788
3-(oxolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261757
3-(2-piperidin-1-ylethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206950
3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206752
3-(3-hydroxypropyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206090
7-fluoro-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117206134

Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117206333) is 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2c(C(F)(F)F)cccc2n1C1CCCS1.
What is the InChIKey of 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is BNWLACNFZPSNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c13-12(14,15)7-3-1-4-8-10(7)16-11(18)17(8)9-5-2-6-19-9/h1,3-4,9H,2,5-6H2,(H,16,18).
What are the key properties of 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one?
3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 288.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117206333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).