4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide

C12H12F3NO2S — CID 63558040

IUPAC4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCOC2)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)10-5-7(1-2-9(10)11(16)19)18-8-3-4-17-6-8/h1-2,5,8H,3-4,6H2,(H2,16,19)
InChIKeyZILOUNAHQIYZOW-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.51
Rot. Bonds3

About 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide

4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 63558040) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID63558040
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCOC2)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)10-5-7(1-2-9(10)11(16)19)18-8-3-4-17-6-8/h1-2,5,8H,3-4,6H2,(H2,16,19)
InChIKeyZILOUNAHQIYZOW-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide
CID 61071026
2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide
CID 102606351
4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 107134719
(3R)-3-(4-fluoro-3-methylphenoxy)oxolane
CID 170235553
4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138650
N'-hydroxy-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 76999043
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
3-(oxan-4-yloxy)benzenecarbothioamide
CID 63936632
2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 102606341
2-methoxy-4-[(3S)-oxolan-3-yl]oxyaniline
CID 166611371
(3R)-3-(4-iodophenoxy)oxolane
CID 155595271
(3R)-3-(4-bromo-3-methylphenoxy)oxolane
CID 138986690

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide (CID 63558040) is 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(OC2CCOC2)cc1C(F)(F)F.
What is the InChIKey of 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZILOUNAHQIYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)10-5-7(1-2-9(10)11(16)19)18-8-3-4-17-6-8/h1-2,5,8H,3-4,6H2,(H2,16,19).
What are the key properties of 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide?
4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 291.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 63558040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).