2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide

C11H12F3NOS — CID 66276332

IUPAC2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
SMILESCC(OCc1ccccc1C(N)=S)C(F)(F)F
InChIInChI=1S/C11H12F3NOS/c1-7(11(12,13)14)16-6-8-4-2-3-5-9(8)10(15)17/h2-5,7H,6H2,1H3,(H2,15,17)
InChIKeyGIYLBIFMLZCNFJ-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.79
Rot. Bonds4

About 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide

2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide (PubChem CID 66276332) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
PubChem CID66276332
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
SMILESCC(OCc1ccccc1C(N)=S)C(F)(F)F
InChIInChI=1S/C11H12F3NOS/c1-7(11(12,13)14)16-6-8-4-2-3-5-9(8)10(15)17/h2-5,7H,6H2,1H3,(H2,15,17)
InChIKeyGIYLBIFMLZCNFJ-UHFFFAOYSA-N
XLogP2.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276106
2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide
CID 24690783
2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide
CID 66276542
3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 102666621
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43105337
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
CID 107116184
2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 60890834
2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 64728595
2-(dibromomethoxymethyl)benzamide
CID 142794227

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide (CID 66276332) is 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The canonical SMILES for 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide is CC(OCc1ccccc1C(N)=S)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The InChIKey is GIYLBIFMLZCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c1-7(11(12,13)14)16-6-8-4-2-3-5-9(8)10(15)17/h2-5,7H,6H2,1H3,(H2,15,17).
What are the key properties of 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide has a molecular weight of 263.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide is sourced from PubChem (CID 66276332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).