[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite

C8H3ClF3NS — CID 154965245

IUPAC[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
SMILESN#Cc1ccc(SCl)cc1C(F)(F)F
InChIInChI=1S/C8H3ClF3NS/c9-14-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
InChIKeyIBNXUMVEIUCUOW-UHFFFAOYSA-N
MW237.63 g/mol
LogP3.82
Rot. Bonds1

About [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite

[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite (PubChem CID 154965245) has the molecular formula C8H3ClF3NS and a molecular weight of 237.63 g/mol. Its IUPAC name is [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite.

Molecular Properties

Compound Name[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
PubChem CID154965245
Molecular FormulaC8H3ClF3NS
Molecular Weight237.63 g/mol
Exact Mass236.96
IUPAC Name[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
SMILESN#Cc1ccc(SCl)cc1C(F)(F)F
InChIInChI=1S/C8H3ClF3NS/c9-14-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
InChIKeyIBNXUMVEIUCUOW-UHFFFAOYSA-N
XLogP3.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
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CID 66103565
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
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4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
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4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 63857734
4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 75450781
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 61345687
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
4-cyano-3-(trifluoromethyl)benzoic acid
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4-(diethylamino)-2-(trifluoromethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite?
The IUPAC name of [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite (CID 154965245) is [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite.
What is the SMILES notation for [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite?
The canonical SMILES for [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite is N#Cc1ccc(SCl)cc1C(F)(F)F.
What is the InChIKey of [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite?
The InChIKey is IBNXUMVEIUCUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NS/c9-14-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H.
What are the key properties of [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite?
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite has a molecular weight of 237.63 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite is sourced from PubChem (CID 154965245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).