2-(3-fluoropropylsulfanyl)acetonitrile

C5H8FNS — CID 84648190

IUPAC2-(3-fluoropropylsulfanyl)acetonitrile
SMILESN#CCSCCCF
InChIInChI=1S/C5H8FNS/c6-2-1-4-8-5-3-7/h1-2,4-5H2
InChIKeyXLWYYHMBPABDJF-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.60
Rot. Bonds4

About 2-(3-fluoropropylsulfanyl)acetonitrile

2-(3-fluoropropylsulfanyl)acetonitrile (PubChem CID 84648190) has the molecular formula C5H8FNS and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoropropylsulfanyl)acetonitrile
PubChem CID84648190
Molecular FormulaC5H8FNS
Molecular Weight133.19 g/mol
Exact Mass133.04
IUPAC Name2-(3-fluoropropylsulfanyl)acetonitrile
SMILESN#CCSCCCF
InChIInChI=1S/C5H8FNS/c6-2-1-4-8-5-3-7/h1-2,4-5H2
InChIKeyXLWYYHMBPABDJF-UHFFFAOYSA-N
XLogP1.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.60
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

4-Fluorobutyl thiocyanate
CID 67705
(Propylsulfanyl)acetonitrile
CID 13779547
2-(3,3-Difluoropropylsulfanyl)acetonitrile
CID 84649507
(3,3,4,4,4-Pentafluorobutylthio)acetonitrile
CID 86642963
(4,4,4-Trifluorobutylthio)acetonitrile
CID 86642971
2-(3,3,3-Trifluoropropylthio)acetonitrile
CID 86658582
2-(3-Fluoropropylsulfinyl)acetonitrile
CID 87342349
2-(3,3,3-Trifluoropropylsulfanyl)propanenitrile
CID 88864473
3-[Diethyl(fluoro)-lambda4-sulfanyl]propanenitrile
CID 131971316
3-(2-Cyanoethylsulfanyl)-2-fluoropropanenitrile
CID 161682652
(n-Butylthio)acetonitrile
CID 7567852
3,3,3-Trifluoro-2-propylsulfanylpropanenitrile
CID 79560759

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(3-fluoropropylsulfanyl)acetonitrile (CID 84648190) is 2-(3-fluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3-fluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3-fluoropropylsulfanyl)acetonitrile is N#CCSCCCF.
What is the InChIKey of 2-(3-fluoropropylsulfanyl)acetonitrile?
The InChIKey is XLWYYHMBPABDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNS/c6-2-1-4-8-5-3-7/h1-2,4-5H2.
What are the key properties of 2-(3-fluoropropylsulfanyl)acetonitrile?
2-(3-fluoropropylsulfanyl)acetonitrile has a molecular weight of 133.19 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 84648190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).