2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

C5H6F3NS — CID 86658582

IUPAC2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CCSCCC(F)(F)F
InChIInChI=1S/C5H6F3NS/c6-5(7,8)1-3-10-4-2-9/h1,3-4H2
InChIKeyUHPLMOVBCXJQCX-UHFFFAOYSA-N
MW169.17 g/mol
LogP2.20
Rot. Bonds3

About 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (PubChem CID 86658582) has the molecular formula C5H6F3NS and a molecular weight of 169.17 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
PubChem CID86658582
Molecular FormulaC5H6F3NS
Molecular Weight169.17 g/mol
Exact Mass169.02
IUPAC Name2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CCSCCC(F)(F)F
InChIInChI=1S/C5H6F3NS/c6-5(7,8)1-3-10-4-2-9/h1,3-4H2
InChIKeyUHPLMOVBCXJQCX-UHFFFAOYSA-N
XLogP2.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,3,4,4,5,5,6,6,6-Nonafluorohexylthio)acetonitrile
CID 13250834
(4,4,4-Trifluorobutyl)thiocyanate
CID 22725685
2-(3-Fluoropropylsulfanyl)acetonitrile
CID 84648190
2-(3,3-Difluoropropylsulfanyl)acetonitrile
CID 84649507
(3,3,4,4,4-Pentafluorobutylthio)acetonitrile
CID 86642963
(4,4,4-Trifluorobutylthio)acetonitrile
CID 86642971
(3-(Trifluoromethyl)-3,4,4,4-tetrafluorobutylthio)acetonitrile
CID 86761605
2-(3,3,3-Trifluoropropylsulfinyl)acetonitrile
CID 87324735
2-[3-(Difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile
CID 87324885
2-(3,3-Difluoropropylsulfinyl)acetonitrile
CID 87341675
2-(3,3,3-Trifluoropropylsulfanyl)propanenitrile
CID 88864473
2-(3,3,4,4,5,5,5-Heptafluoropentylsulfanyl)acetonitrile
CID 89358166

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (CID 86658582) is 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is N#CCSCCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The InChIKey is UHPLMOVBCXJQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NS/c6-5(7,8)1-3-10-4-2-9/h1,3-4H2.
What are the key properties of 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
2-(3,3,3-trifluoropropylsulfanyl)acetonitrile has a molecular weight of 169.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 86658582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).