3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile

C10H10FNS — CID 84773588

IUPAC3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
SMILESCSc1ccc(CCC#N)cc1F
InChIInChI=1S/C10H10FNS/c1-13-10-5-4-8(3-2-6-12)7-9(10)11/h4-5,7H,2-3H2,1H3
InChIKeyNSGDFUILNMXWRD-UHFFFAOYSA-N
MW195.26 g/mol
LogP3.00
Rot. Bonds3

About 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile

3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile (PubChem CID 84773588) has the molecular formula C10H10FNS and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
PubChem CID84773588
Molecular FormulaC10H10FNS
Molecular Weight195.26 g/mol
Exact Mass195.05
IUPAC Name3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
SMILESCSc1ccc(CCC#N)cc1F
InChIInChI=1S/C10H10FNS/c1-13-10-5-4-8(3-2-6-12)7-9(10)11/h4-5,7H,2-3H2,1H3
InChIKeyNSGDFUILNMXWRD-UHFFFAOYSA-N
XLogP3.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoro-4-methylsulfanylphenyl)ethanamine
CID 63818354
2-fluoro-4-(2-methylprop-2-enyl)-1-methylsulfanylbenzene
CID 67531286
2-fluoro-4-(3-fluoro-4-methylsulfanylphenyl)sulfanyl-1-methylsulfanylbenzene
CID 139623503
3-[4-(difluoromethyl)phenyl]propanenitrile
CID 118813073
3-(3-bromo-4-propan-2-ylphenyl)propanenitrile
CID 84804223
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]butanenitrile
CID 99831906
3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
CID 70814826
5-(fluoromethyl)-2-methylsulfanylbenzonitrile
CID 91881492
3-naphthalen-2-ylpropanenitrile
CID 13308301
3-(4-chloro-3-ethoxyphenyl)propanenitrile
CID 84781038
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile?
The IUPAC name of 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile (CID 84773588) is 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile.
What is the SMILES notation for 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile?
The canonical SMILES for 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile is CSc1ccc(CCC#N)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile?
The InChIKey is NSGDFUILNMXWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNS/c1-13-10-5-4-8(3-2-6-12)7-9(10)11/h4-5,7H,2-3H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile?
3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile has a molecular weight of 195.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile is sourced from PubChem (CID 84773588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).