3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one

C13H13F3N2OS — CID 117207237

IUPAC3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCCCS1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)8-4-5-10-9(7-8)17-12(19)18(10)11-3-1-2-6-20-11/h4-5,7,11H,1-3,6H2,(H,17,19)
InChIKeyIUTUFWIAXYCJHE-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.76
Rot. Bonds1

About 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one

3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117207237) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117207237
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCCCS1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)8-4-5-10-9(7-8)17-12(19)18(10)11-3-1-2-6-20-11/h4-5,7,11H,1-3,6H2,(H,17,19)
InChIKeyIUTUFWIAXYCJHE-UHFFFAOYSA-N
XLogP3.76
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117207237) is 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCCCS1.
What is the InChIKey of 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is IUTUFWIAXYCJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-13(15,16)8-4-5-10-9(7-8)17-12(19)18(10)11-3-1-2-6-20-11/h4-5,7,11H,1-3,6H2,(H,17,19).
What are the key properties of 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 302.32 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).