3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile

C12H14FNOS — CID 103705904

IUPAC3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
SMILESCC(O)C(C)SCc1ccc(C#N)cc1F
InChIInChI=1S/C12H14FNOS/c1-8(15)9(2)16-7-11-4-3-10(6-14)5-12(11)13/h3-5,8-9,15H,7H2,1-2H3
InChIKeySJMLPXIRMOVXSU-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.70
Rot. Bonds4

About 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile

3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile (PubChem CID 103705904) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
PubChem CID103705904
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
SMILESCC(O)C(C)SCc1ccc(C#N)cc1F
InChIInChI=1S/C12H14FNOS/c1-8(15)9(2)16-7-11-4-3-10(6-14)5-12(11)13/h3-5,8-9,15H,7H2,1-2H3
InChIKeySJMLPXIRMOVXSU-UHFFFAOYSA-N
XLogP2.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile (CID 103705904) is 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile is CC(O)C(C)SCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is SJMLPXIRMOVXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-8(15)9(2)16-7-11-4-3-10(6-14)5-12(11)13/h3-5,8-9,15H,7H2,1-2H3.
What are the key properties of 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile?
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 239.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 103705904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).