4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile

C14H17NS — CID 14921581

IUPAC4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile
SMILESCS/C=C(/c1ccc(C#N)cc1)C(C)(C)C
InChIInChI=1S/C14H17NS/c1-14(2,3)13(10-16-4)12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3/b13-10-
InChIKeyDSEHZPHNQWMKTL-RAXLEYEMSA-N
MW231.36 g/mol
LogP4.31
Rot. Bonds2

About 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile

4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile (PubChem CID 14921581) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile
PubChem CID14921581
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile
SMILESCS/C=C(/c1ccc(C#N)cc1)C(C)(C)C
InChIInChI=1S/C14H17NS/c1-14(2,3)13(10-16-4)12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3/b13-10-
InChIKeyDSEHZPHNQWMKTL-RAXLEYEMSA-N
XLogP4.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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azane;benzene-1,4-dicarbonitrile
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4-triethylsilylcarbonylbenzonitrile
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2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile
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4-[(E)-3-[(3-methylphenyl)methoxy]-1-methylsulfanylprop-1-en-2-yl]benzonitrile
CID 10852409
4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
CID 10846012
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
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4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
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4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile?
The IUPAC name of 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile (CID 14921581) is 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile.
What is the SMILES notation for 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile?
The canonical SMILES for 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile is CS/C=C(/c1ccc(C#N)cc1)C(C)(C)C.
What is the InChIKey of 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile?
The InChIKey is DSEHZPHNQWMKTL-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H17NS/c1-14(2,3)13(10-16-4)12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3/b13-10-.
What are the key properties of 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile?
4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile has a molecular weight of 231.36 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile is sourced from PubChem (CID 14921581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).