3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile

C12H14FNS — CID 43176913

IUPAC3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
SMILESCCC(C)SCc1cc(C#N)ccc1F
InChIInChI=1S/C12H14FNS/c1-3-9(2)15-8-11-6-10(7-14)4-5-12(11)13/h4-6,9H,3,8H2,1-2H3
InChIKeyGMXSOJFMMXQONO-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.73
Rot. Bonds4

About 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile

3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile (PubChem CID 43176913) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
PubChem CID43176913
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
SMILESCCC(C)SCc1cc(C#N)ccc1F
InChIInChI=1S/C12H14FNS/c1-3-9(2)15-8-11-6-10(7-14)4-5-12(11)13/h4-6,9H,3,8H2,1-2H3
InChIKeyGMXSOJFMMXQONO-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354001
3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile
CID 66228466
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
CID 54942990
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504
3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914501
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile
CID 167167917

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile (CID 43176913) is 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile is CCC(C)SCc1cc(C#N)ccc1F.
What is the InChIKey of 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile?
The InChIKey is GMXSOJFMMXQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNS/c1-3-9(2)15-8-11-6-10(7-14)4-5-12(11)13/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile?
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile has a molecular weight of 223.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 43176913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).