(E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile

C13H11N3S — CID 15348588

IUPAC(E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile
SMILESCn1c(/C=C/C#N)cnc1Sc1ccccc1
InChIInChI=1S/C13H11N3S/c1-16-11(6-5-9-14)10-15-13(16)17-12-7-3-2-4-8-12/h2-8,10H,1H3/b6-5+
InChIKeyXHSZYSGKFZMDBW-AATRIKPKSA-N
MW241.32 g/mol
LogP3.11
Rot. Bonds3

About (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile

(E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile (PubChem CID 15348588) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile
PubChem CID15348588
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name(E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile
SMILESCn1c(/C=C/C#N)cnc1Sc1ccccc1
InChIInChI=1S/C13H11N3S/c1-16-11(6-5-9-14)10-15-13(16)17-12-7-3-2-4-8-12/h2-8,10H,1H3/b6-5+
InChIKeyXHSZYSGKFZMDBW-AATRIKPKSA-N
XLogP3.11
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile (CID 15348588) is (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile is Cn1c(/C=C/C#N)cnc1Sc1ccccc1.
What is the InChIKey of (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile?
The InChIKey is XHSZYSGKFZMDBW-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11N3S/c1-16-11(6-5-9-14)10-15-13(16)17-12-7-3-2-4-8-12/h2-8,10H,1H3/b6-5+.
What are the key properties of (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile?
(E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile has a molecular weight of 241.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 15348588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).