2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile

C6Cl4F4N2S2 — CID 594030

IUPAC2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile
SMILESN#CC(F)(Cl)C(F)(Cl)SSC(F)(Cl)C(F)(Cl)C#N
InChIInChI=1S/C6Cl4F4N2S2/c7-3(11,1-15)5(9,13)17-18-6(10,14)4(8,12)2-16
InChIKeyPSAJALLFHNIJIX-UHFFFAOYSA-N
MW382.02 g/mol
LogP4.95
Rot. Bonds5

About 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile

2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile (PubChem CID 594030) has the molecular formula C6Cl4F4N2S2 and a molecular weight of 382.02 g/mol. Its IUPAC name is 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile.

Molecular Properties

Compound Name2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile
PubChem CID594030
Molecular FormulaC6Cl4F4N2S2
Molecular Weight382.02 g/mol
Exact Mass379.82
IUPAC Name2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile
SMILESN#CC(F)(Cl)C(F)(Cl)SSC(F)(Cl)C(F)(Cl)C#N
InChIInChI=1S/C6Cl4F4N2S2/c7-3(11,1-15)5(9,13)17-18-6(10,14)4(8,12)2-16
InChIKeyPSAJALLFHNIJIX-UHFFFAOYSA-N
XLogP4.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.02
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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2,2-dichloropropanenitrile
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2-fluoro-2-methylpropanenitrile
CID 10129896
2-chloro-2,2-bis(methylsulfanyl)acetonitrile
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2-bromo-2-fluoropropanedinitrile
CID 134872272
acetonitrile;2,2,2-trichloroacetonitrile
CID 160851844
4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile
CID 59154394
1-chloro-1,1-difluoroethane;hydrate
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(2R)-2-chloro-2-fluoro-2-phenylacetonitrile
CID 26986003

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile?
The IUPAC name of 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile (CID 594030) is 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile.
What is the SMILES notation for 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile?
The canonical SMILES for 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile is N#CC(F)(Cl)C(F)(Cl)SSC(F)(Cl)C(F)(Cl)C#N.
What is the InChIKey of 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile?
The InChIKey is PSAJALLFHNIJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl4F4N2S2/c7-3(11,1-15)5(9,13)17-18-6(10,14)4(8,12)2-16.
What are the key properties of 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile?
2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile has a molecular weight of 382.02 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-3-[(1,2-dichloro-2-cyano-1,2-difluoroethyl)disulfanyl]-2,3-difluoropropanenitrile is sourced from PubChem (CID 594030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).