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

C11H12FNOS — CID 107770608

IUPAC3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
SMILESCC(O)C(C)Sc1ccc(C#N)cc1F
InChIInChI=1S/C11H12FNOS/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14H,1-2H3
InChIKeyDYITYGRYXMERNL-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.56
Rot. Bonds3

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

3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile (PubChem CID 107770608) has the molecular formula C11H12FNOS and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
PubChem CID107770608
Molecular FormulaC11H12FNOS
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
SMILESCC(O)C(C)Sc1ccc(C#N)cc1F
InChIInChI=1S/C11H12FNOS/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14H,1-2H3
InChIKeyDYITYGRYXMERNL-UHFFFAOYSA-N
XLogP2.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(2-hydroxyethyl)thio]Benzonitrile
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(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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4-(1-Hydroxyhexan-3-ylsulfanyl)benzonitrile
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1-[(4-Methylphenyl)thio]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile (CID 107770608) is 3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile is CC(O)C(C)Sc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The InChIKey is DYITYGRYXMERNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14H,1-2H3.
What are the key properties of 3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
3-fluoro-4-(3-hydroxybutan-2-ylsulfanyl)benzonitrile has a molecular weight of 225.29 g/mol, XLogP of 2.56, 3 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-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107770608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).