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

C9H7ClF3NOS — CID 63094186

IUPAC4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NOS/c10-5-1-2-6(8(14)16)7(3-5)15-4-9(11,12)13/h1-3H,4H2,(H2,14,16)
InChIKeyOXLUZWXYNVVXHD-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.92
Rot. Bonds3

About 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide

4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide (PubChem CID 63094186) has the molecular formula C9H7ClF3NOS and a molecular weight of 269.68 g/mol. Its IUPAC name is 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
PubChem CID63094186
Molecular FormulaC9H7ClF3NOS
Molecular Weight269.68 g/mol
Exact Mass268.99
IUPAC Name4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NOS/c10-5-1-2-6(8(14)16)7(3-5)15-4-9(11,12)13/h1-3H,4H2,(H2,14,16)
InChIKeyOXLUZWXYNVVXHD-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

4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 63093707
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460
[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 86725584
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062
4-chloro-N'-hydroxy-2-(2,2,2-trifluoroethoxymethoxy)benzenecarboximidamide
CID 106705042
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243
5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide
CID 79680217
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide (CID 63094186) is 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1OCC(F)(F)F.
What is the InChIKey of 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The InChIKey is OXLUZWXYNVVXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NOS/c10-5-1-2-6(8(14)16)7(3-5)15-4-9(11,12)13/h1-3H,4H2,(H2,14,16).
What are the key properties of 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
4-chloro-2-(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 4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide is sourced from PubChem (CID 63094186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).