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

C13H13F3N2OS — CID 117206434

IUPAC3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(C(F)(F)F)cccc2n1CC1CCCS1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)9-4-1-5-10-11(9)17-12(19)18(10)7-8-3-2-6-20-8/h1,4-5,8H,2-3,6-7H2,(H,17,19)
InChIKeyFGXSXEZSQRAPIM-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.24
Rot. Bonds2

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

3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117206434) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117206434
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(C(F)(F)F)cccc2n1CC1CCCS1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)9-4-1-5-10-11(9)17-12(19)18(10)7-8-3-2-6-20-8/h1,4-5,8H,2-3,6-7H2,(H,17,19)
InChIKeyFGXSXEZSQRAPIM-UHFFFAOYSA-N
XLogP3.24
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117206445
3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206333
3-(2-piperidin-1-ylethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206950
3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206752
3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207320
3-(3-hydroxypropyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206090
6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117207296
3-(1-ethylpiperidin-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206387
7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80612911
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-(methylaminomethyl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117263244

Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117206434) is 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2c(C(F)(F)F)cccc2n1CC1CCCS1.
What is the InChIKey of 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is FGXSXEZSQRAPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-13(15,16)9-4-1-5-10-11(9)17-12(19)18(10)7-8-3-2-6-20-8/h1,4-5,8H,2-3,6-7H2,(H,17,19).
What are the key properties of 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one?
3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 302.32 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117206434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).