2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide

C9H7ClF3NOS — CID 62496555

IUPAC2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NOS/c10-5-2-1-3-6(7(5)8(14)16)15-4-9(11,12)13/h1-3H,4H2,(H2,14,16)
InChIKeyFXWFLIHKMDQWJC-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.92
Rot. Bonds3

About 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide

2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide (PubChem CID 62496555) has the molecular formula C9H7ClF3NOS and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
PubChem CID62496555
Molecular FormulaC9H7ClF3NOS
Molecular Weight269.68 g/mol
Exact Mass268.99
IUPAC Name2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NOS/c10-5-2-1-3-6(7(5)8(14)16)15-4-9(11,12)13/h1-3H,4H2,(H2,14,16)
InChIKeyFXWFLIHKMDQWJC-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.92
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

2-chloro-N'-hydroxy-6-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 55079423
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 113277332
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-chloro-6-(cyclopropylmethoxy)benzenecarbothioamide
CID 62495370
2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
CID 113277323
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
2-(2-carbamothioyl-3-chlorophenoxy)-N-carbamoylacetamide
CID 113277330
2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide
CID 114271305
2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
CID 62496562
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 63828669

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide (CID 62496555) is 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1OCC(F)(F)F.
What is the InChIKey of 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The InChIKey is FXWFLIHKMDQWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NOS/c10-5-2-1-3-6(7(5)8(14)16)15-4-9(11,12)13/h1-3H,4H2,(H2,14,16).
What are the key properties of 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide has a molecular weight of 269.68 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide is sourced from PubChem (CID 62496555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).