2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide

C11H10F3NO2S — CID 102606341

IUPAC2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1OC1COC1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)6-1-2-9(8(3-6)10(15)18)17-7-4-16-5-7/h1-3,7H,4-5H2,(H2,15,18)
InChIKeyPPXSCXQSBGRKET-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.12
Rot. Bonds3

About 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide

2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 102606341) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID102606341
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1OC1COC1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)6-1-2-9(8(3-6)10(15)18)17-7-4-16-5-7/h1-3,7H,4-5H2,(H2,15,18)
InChIKeyPPXSCXQSBGRKET-UHFFFAOYSA-N
XLogP2.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 102606341) is 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1OC1COC1.
What is the InChIKey of 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is PPXSCXQSBGRKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c12-11(13,14)6-1-2-9(8(3-6)10(15)18)17-7-4-16-5-7/h1-3,7H,4-5H2,(H2,15,18).
What are the key properties of 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 277.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 102606341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).