S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate

C10H4ClF6NO2S — CID 151439111

IUPACS-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate
SMILESO=C(Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)C(=O)SCl
InChIInChI=1S/C10H4ClF6NO2S/c11-21-8(20)7(19)18-4-1-2-5(9(12,13)14)6(3-4)10(15,16)17/h1-3H,(H,18,19)
InChIKeyPEDMRRDAHAOPHG-UHFFFAOYSA-N
MW351.66 g/mol
LogP4.08
Rot. Bonds1

About S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate

S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate (PubChem CID 151439111) has the molecular formula C10H4ClF6NO2S and a molecular weight of 351.66 g/mol. Its IUPAC name is S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate.

Molecular Properties

Compound NameS-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate
PubChem CID151439111
Molecular FormulaC10H4ClF6NO2S
Molecular Weight351.66 g/mol
Exact Mass350.96
IUPAC NameS-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate
SMILESO=C(Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)C(=O)SCl
InChIInChI=1S/C10H4ClF6NO2S/c11-21-8(20)7(19)18-4-1-2-5(9(12,13)14)6(3-4)10(15,16)17/h1-3H,(H,18,19)
InChIKeyPEDMRRDAHAOPHG-UHFFFAOYSA-N
XLogP4.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide
CID 20562818
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2-fluorophenyl)oxamide
CID 108515782
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273

Frequently Asked Questions

What is the IUPAC name of S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate?
The IUPAC name of S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate (CID 151439111) is S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate.
What is the SMILES notation for S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate?
The canonical SMILES for S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate is O=C(Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)C(=O)SCl.
What is the InChIKey of S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate?
The InChIKey is PEDMRRDAHAOPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF6NO2S/c11-21-8(20)7(19)18-4-1-2-5(9(12,13)14)6(3-4)10(15,16)17/h1-3H,(H,18,19).
What are the key properties of S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate?
S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate has a molecular weight of 351.66 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-chloro 2-[3,4-bis(trifluoromethyl)anilino]-2-oxoethanethioate is sourced from PubChem (CID 151439111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).