4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile

C12H13NOS — CID 92966603

IUPAC4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile
SMILESCS/C=C/C[C@H](O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NOS/c1-15-8-2-3-12(14)11-6-4-10(9-13)5-7-11/h2,4-8,12,14H,3H2,1H3/b8-2+/t12-/m0/s1
InChIKeyFHRSKJZVDRKHLR-NKWNXKNASA-N
MW219.31 g/mol
LogP2.86
Rot. Bonds4

About 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile

4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile (PubChem CID 92966603) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile
PubChem CID92966603
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile
SMILESCS/C=C/C[C@H](O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NOS/c1-15-8-2-3-12(14)11-6-4-10(9-13)5-7-11/h2,4-8,12,14H,3H2,1H3/b8-2+/t12-/m0/s1
InChIKeyFHRSKJZVDRKHLR-NKWNXKNASA-N
XLogP2.86
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile?
The IUPAC name of 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile (CID 92966603) is 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile.
What is the SMILES notation for 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile?
The canonical SMILES for 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile is CS/C=C/C[C@H](O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile?
The InChIKey is FHRSKJZVDRKHLR-NKWNXKNASA-N. The full InChI is InChI=1S/C12H13NOS/c1-15-8-2-3-12(14)11-6-4-10(9-13)5-7-11/h2,4-8,12,14H,3H2,1H3/b8-2+/t12-/m0/s1.
What are the key properties of 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile?
4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile has a molecular weight of 219.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile is sourced from PubChem (CID 92966603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).