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

C12H14FNS — CID 107749351

IUPAC3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile
SMILESCC(C)C(C)Sc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H14FNS/c1-8(2)9(3)15-12-5-10(7-14)4-11(13)6-12/h4-6,8-9H,1-3H3
InChIKeyPZMIHLBCJJZSHY-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.83
Rot. Bonds3

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

3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile (PubChem CID 107749351) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile
PubChem CID107749351
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile
SMILESCC(C)C(C)Sc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H14FNS/c1-8(2)9(3)15-12-5-10(7-14)4-11(13)6-12/h4-6,8-9H,1-3H3
InChIKeyPZMIHLBCJJZSHY-UHFFFAOYSA-N
XLogP3.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 107749495
3-cyclohexylsulfanyl-5-fluorobenzonitrile
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3-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 102818466
3-(1-cyanoethoxy)-5-fluorobenzonitrile
CID 130568484
3-fluoro-5-iodobenzonitrile
CID 2758988
3-(diaminomethyl)-5-fluorobenzonitrile
CID 156527210
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
CID 107749556
2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile
CID 107749319
4-(3,5-difluorophenyl)sulfanylbenzonitrile
CID 71817816
3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile
CID 112659601
5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107747815

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile (CID 107749351) is 3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile is CC(C)C(C)Sc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The InChIKey is PZMIHLBCJJZSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNS/c1-8(2)9(3)15-12-5-10(7-14)4-11(13)6-12/h4-6,8-9H,1-3H3.
What are the key properties of 3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile?
3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile has a molecular weight of 223.32 g/mol, XLogP of 3.83, 3 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-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107749351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).