3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile

C12H11NS — CID 89247823

IUPAC3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile
SMILESC=C/C(=C\SC)c1cccc(C#N)c1
InChIInChI=1S/C12H11NS/c1-3-11(9-14-2)12-6-4-5-10(7-12)8-13/h3-7,9H,1H2,2H3/b11-9+
InChIKeyNZYXGOGWMDHESS-PKNBQFBNSA-N
MW201.29 g/mol
LogP3.45
Rot. Bonds3

About 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile

3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile (PubChem CID 89247823) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile
PubChem CID89247823
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile
SMILESC=C/C(=C\SC)c1cccc(C#N)c1
InChIInChI=1S/C12H11NS/c1-3-11(9-14-2)12-6-4-5-10(7-12)8-13/h3-7,9H,1H2,2H3/b11-9+
InChIKeyNZYXGOGWMDHESS-PKNBQFBNSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile
CID 145165460
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3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile
CID 88893060
3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
CID 174976207
3-cyano-N-prop-2-enylbenzamide
CID 24701030
(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid
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3-cyanobenzoic acid;silver
CID 88821173
3-(3-methylbutanoyl)benzonitrile
CID 58853951
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CID 42959635

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile?
The IUPAC name of 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile (CID 89247823) is 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile.
What is the SMILES notation for 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile?
The canonical SMILES for 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile is C=C/C(=C\SC)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile?
The InChIKey is NZYXGOGWMDHESS-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H11NS/c1-3-11(9-14-2)12-6-4-5-10(7-12)8-13/h3-7,9H,1H2,2H3/b11-9+.
What are the key properties of 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile?
3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile has a molecular weight of 201.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile is sourced from PubChem (CID 89247823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).