3-fluoro-3-phenylsulfanylpropanenitrile

C9H8FNS — CID 14764831

IUPAC3-fluoro-3-phenylsulfanylpropanenitrile
SMILESN#CCC(F)Sc1ccccc1
InChIInChI=1S/C9H8FNS/c10-9(6-7-11)12-8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyQGFLIAHQJFOWST-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.99
Rot. Bonds3

About 3-fluoro-3-phenylsulfanylpropanenitrile

3-fluoro-3-phenylsulfanylpropanenitrile (PubChem CID 14764831) has the molecular formula C9H8FNS and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-fluoro-3-phenylsulfanylpropanenitrile.

Molecular Properties

Compound Name3-fluoro-3-phenylsulfanylpropanenitrile
PubChem CID14764831
Molecular FormulaC9H8FNS
Molecular Weight181.24 g/mol
Exact Mass181.04
IUPAC Name3-fluoro-3-phenylsulfanylpropanenitrile
SMILESN#CCC(F)Sc1ccccc1
InChIInChI=1S/C9H8FNS/c10-9(6-7-11)12-8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyQGFLIAHQJFOWST-UHFFFAOYSA-N
XLogP2.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-phenylsulfanylbutanenitrile
CID 23269546
2-phenylsulfanylpropanenitrile
CID 10986577
2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile
CID 13088727
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene
CID 101153777
3-(2-methylsulfanylphenyl)pentanedinitrile
CID 20546493
1-chloro-4-(1-fluoro-2-phenoxyethyl)sulfanylbenzene
CID 139914136
(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene
CID 15639803
3-(1H-indol-2-ylsulfanyl)butanenitrile
CID 21397125
1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
3-ethyl-5-phenylpent-4-ynenitrile
CID 15355077
N-(1-cyanopropan-2-yl)-2-phenylsulfanylacetamide
CID 78991804

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-phenylsulfanylpropanenitrile?
The IUPAC name of 3-fluoro-3-phenylsulfanylpropanenitrile (CID 14764831) is 3-fluoro-3-phenylsulfanylpropanenitrile.
What is the SMILES notation for 3-fluoro-3-phenylsulfanylpropanenitrile?
The canonical SMILES for 3-fluoro-3-phenylsulfanylpropanenitrile is N#CCC(F)Sc1ccccc1.
What is the InChIKey of 3-fluoro-3-phenylsulfanylpropanenitrile?
The InChIKey is QGFLIAHQJFOWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c10-9(6-7-11)12-8-4-2-1-3-5-8/h1-5,9H,6H2.
What are the key properties of 3-fluoro-3-phenylsulfanylpropanenitrile?
3-fluoro-3-phenylsulfanylpropanenitrile has a molecular weight of 181.24 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-phenylsulfanylpropanenitrile is sourced from PubChem (CID 14764831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).