2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile

C4H2F5NS — CID 75530359

IUPAC2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile
SMILESN#CCSC(F)(F)C(F)(F)F
InChIInChI=1S/C4H2F5NS/c5-3(6,7)4(8,9)11-2-1-10/h2H2
InChIKeyDMFNOWINNSCFQM-UHFFFAOYSA-N
MW191.12 g/mol
LogP2.40
Rot. Bonds2

About 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile

2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile (PubChem CID 75530359) has the molecular formula C4H2F5NS and a molecular weight of 191.12 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile
PubChem CID75530359
Molecular FormulaC4H2F5NS
Molecular Weight191.12 g/mol
Exact Mass190.98
IUPAC Name2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile
SMILESN#CCSC(F)(F)C(F)(F)F
InChIInChI=1S/C4H2F5NS/c5-3(6,7)4(8,9)11-2-1-10/h2H2
InChIKeyDMFNOWINNSCFQM-UHFFFAOYSA-N
XLogP2.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.12
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Trifluoromethylthio)acetonitrile
CID 12513752
2-[(Difluoromethyl)sulfanyl]acetonitrile
CID 53922925
(3,3,4,4,4-Pentafluorobutylthio)acetonitrile
CID 86642963
2-(3,3,4,4,5,5,5-Heptafluoropentylsulfanyl)acetonitrile
CID 89358166
[(2,2,2-Trifluoroethyl)sulfanyl]acetonitrile
CID 21816791
3-Pentafluoroethylsulfanyl-propionitrile
CID 75530368
2-Ethylsulfanyl-2,2-difluoroacetonitrile
CID 83107377
2-(2,2-Difluoroethylsulfanyl)acetonitrile
CID 84648299
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfanyl)acetonitrile
CID 154277019

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile (CID 75530359) is 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile is N#CCSC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile?
The InChIKey is DMFNOWINNSCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F5NS/c5-3(6,7)4(8,9)11-2-1-10/h2H2.
What are the key properties of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile?
2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile has a molecular weight of 191.12 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)acetonitrile is sourced from PubChem (CID 75530359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).