5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide

C10H9ClF3NOS — CID 82955460

IUPAC5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1OCCC(F)(F)F
InChIInChI=1S/C10H9ClF3NOS/c11-6-1-2-8(7(5-6)9(15)17)16-4-3-10(12,13)14/h1-2,5H,3-4H2,(H2,15,17)
InChIKeyWGIJBMSAISPGIX-UHFFFAOYSA-N
MW283.70 g/mol
LogP3.31
Rot. Bonds4

About 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide

5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide (PubChem CID 82955460) has the molecular formula C10H9ClF3NOS and a molecular weight of 283.70 g/mol. Its IUPAC name is 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
PubChem CID82955460
Molecular FormulaC10H9ClF3NOS
Molecular Weight283.70 g/mol
Exact Mass283.00
IUPAC Name5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1OCCC(F)(F)F
InChIInChI=1S/C10H9ClF3NOS/c11-6-1-2-8(7(5-6)9(15)17)16-4-3-10(12,13)14/h1-2,5H,3-4H2,(H2,15,17)
InChIKeyWGIJBMSAISPGIX-UHFFFAOYSA-N
XLogP3.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 53.31
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-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
5-chloro-2-(3,3,3-trifluoropropoxy)aniline
CID 62056679
5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide
CID 79680217
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20990151
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide
CID 102722204
5-chloro-2-(3,3,3-trifluoropropoxy)benzaldehyde
CID 60772707
4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65249358
1-[5-chloro-2-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 64554992

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide (CID 82955460) is 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1OCCC(F)(F)F.
What is the InChIKey of 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide?
The InChIKey is WGIJBMSAISPGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NOS/c11-6-1-2-8(7(5-6)9(15)17)16-4-3-10(12,13)14/h1-2,5H,3-4H2,(H2,15,17).
What are the key properties of 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide?
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide has a molecular weight of 283.70 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide is sourced from PubChem (CID 82955460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).