2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile

C8H6FNOS — CID 117279402

IUPAC2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile
SMILESCSc1c(O)ccc(C#N)c1F
InChIInChI=1S/C8H6FNOS/c1-12-8-6(11)3-2-5(4-10)7(8)9/h2-3,11H,1H3
InChIKeyBLHVVOUQLOEHHM-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.12
Rot. Bonds1

About 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile

2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile (PubChem CID 117279402) has the molecular formula C8H6FNOS and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile
PubChem CID117279402
Molecular FormulaC8H6FNOS
Molecular Weight183.21 g/mol
Exact Mass183.02
IUPAC Name2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile
SMILESCSc1c(O)ccc(C#N)c1F
InChIInChI=1S/C8H6FNOS/c1-12-8-6(11)3-2-5(4-10)7(8)9/h2-3,11H,1H3
InChIKeyBLHVVOUQLOEHHM-UHFFFAOYSA-N
XLogP2.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-hydroxy-3-iodobenzonitrile
CID 66988798
3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile
CID 171020824
3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
3-fluoro-2-hydroxy-4-methylbenzonitrile
CID 117275995
2-fluoro-3-hydroxybenzonitrile;2-iodopropane
CID 160539344
2-hydroxy-5-(4-methylsulfanylphenyl)benzonitrile
CID 53219996
2,3-difluoro-4-methylsulfonylbenzonitrile
CID 117308866
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
2-bromo-4-hydroxy-3-methylbenzonitrile
CID 131627125
4-chloro-2,3-difluorobenzonitrile
CID 67940983
2,3-diamino-4-hydroxybenzonitrile
CID 171010799

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile?
The IUPAC name of 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile (CID 117279402) is 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile is CSc1c(O)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile?
The InChIKey is BLHVVOUQLOEHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNOS/c1-12-8-6(11)3-2-5(4-10)7(8)9/h2-3,11H,1H3.
What are the key properties of 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile?
2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile has a molecular weight of 183.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile is sourced from PubChem (CID 117279402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).