2-(trifluoromethylsulfanyl)acetonitrile

C3H2F3NS — CID 12513752

IUPAC2-(trifluoromethylsulfanyl)acetonitrile
SMILESN#CCSC(F)(F)F
InChIInChI=1S/C3H2F3NS/c4-3(5,6)8-2-1-7/h2H2
InChIKeyPHGGITSOPYXTPP-UHFFFAOYSA-N
MW141.12 g/mol
LogP1.76
Rot. Bonds1

About 2-(trifluoromethylsulfanyl)acetonitrile

2-(trifluoromethylsulfanyl)acetonitrile (PubChem CID 12513752) has the molecular formula C3H2F3NS and a molecular weight of 141.12 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)acetonitrile
PubChem CID12513752
Molecular FormulaC3H2F3NS
Molecular Weight141.12 g/mol
Exact Mass140.99
IUPAC Name2-(trifluoromethylsulfanyl)acetonitrile
SMILESN#CCSC(F)(F)F
InChIInChI=1S/C3H2F3NS/c4-3(5,6)8-2-1-7/h2H2
InChIKeyPHGGITSOPYXTPP-UHFFFAOYSA-N
XLogP1.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.12
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)acetonitrile?
The IUPAC name of 2-(trifluoromethylsulfanyl)acetonitrile (CID 12513752) is 2-(trifluoromethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(trifluoromethylsulfanyl)acetonitrile is N#CCSC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)acetonitrile?
The InChIKey is PHGGITSOPYXTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F3NS/c4-3(5,6)8-2-1-7/h2H2.
What are the key properties of 2-(trifluoromethylsulfanyl)acetonitrile?
2-(trifluoromethylsulfanyl)acetonitrile has a molecular weight of 141.12 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)acetonitrile is sourced from PubChem (CID 12513752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).