3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile

C13H16FNS — CID 107749495

IUPAC3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
SMILESCC(C)C(C)SCc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H16FNS/c1-9(2)10(3)16-8-12-4-11(7-15)5-13(14)6-12/h4-6,9-10H,8H2,1-3H3
InChIKeyASFRTSJOUUCYOS-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.98
Rot. Bonds4

About 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile

3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile (PubChem CID 107749495) has the molecular formula C13H16FNS and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
PubChem CID107749495
Molecular FormulaC13H16FNS
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
SMILESCC(C)C(C)SCc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H16FNS/c1-9(2)10(3)16-8-12-4-11(7-15)5-13(14)6-12/h4-6,9-10H,8H2,1-3H3
InChIKeyASFRTSJOUUCYOS-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(Phenylmethyl)thio]propanenitrile
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3-(Trifluoromethylsulfanylmethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile (CID 107749495) is 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile is CC(C)C(C)SCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is ASFRTSJOUUCYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNS/c1-9(2)10(3)16-8-12-4-11(7-15)5-13(14)6-12/h4-6,9-10H,8H2,1-3H3.
What are the key properties of 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile?
3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 237.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 107749495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).