3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile

C13H16FNS — CID 107749556

IUPAC3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
SMILESCC(C)CCSCc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H16FNS/c1-10(2)3-4-16-9-12-5-11(8-15)6-13(14)7-12/h5-7,10H,3-4,9H2,1-2H3
InChIKeyYNJFNRSOEWIZHA-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.98
Rot. Bonds5

About 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile

3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile (PubChem CID 107749556) has the molecular formula C13H16FNS and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
PubChem CID107749556
Molecular FormulaC13H16FNS
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
SMILESCC(C)CCSCc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H16FNS/c1-10(2)3-4-16-9-12-5-11(8-15)6-13(14)7-12/h5-7,10H,3-4,9H2,1-2H3
InChIKeyYNJFNRSOEWIZHA-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-3,5-dimethylbenzonitrile
CID 20111764
4-((Methylsulfanyl)methyl)benzonitrile
CID 20649716
3-[(Methylsulfanyl)methyl]benzonitrile
CID 20649704
4-(Methylsulfanyl)-2-phenylbutanenitrile
CID 296272
4-fluoro-3-[(1E)-oct-1-en-1-yl]benzonitrile
CID 102396850
2-Cyanopropyl dithiobenzoate
CID 17866110
2-[(Phenylmethyl)thio]propanenitrile
CID 19915660
1-Cyanopropan-2-yl benzenecarbodithioate
CID 87436654
3-(Trifluoromethylsulfanylmethyl)benzonitrile
CID 10130623
(E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile
CID 13371264
5-Fluoro-2-propan-2-ylsulfanylbenzonitrile
CID 19425190
3-Fluoro-5-methanethioylbenzonitrile
CID 21942514

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile (CID 107749556) is 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile is CC(C)CCSCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile?
The InChIKey is YNJFNRSOEWIZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNS/c1-10(2)3-4-16-9-12-5-11(8-15)6-13(14)7-12/h5-7,10H,3-4,9H2,1-2H3.
What are the key properties of 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile?
3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile has a molecular weight of 237.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 107749556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).