2,3-dihydrothiophene;2-phenylprop-2-enenitrile

C13H13NS — CID 159664982

IUPAC2,3-dihydrothiophene;2-phenylprop-2-enenitrile
SMILESC1=CSCC1.C=C(C#N)c1ccccc1
InChIInChI=1S/C9H7N.C4H6S/c1-8(7-10)9-5-3-2-4-6-9;1-2-4-5-3-1/h2-6H,1H2;1,3H,2,4H2
InChIKeyMTHDVLMNGGCPEO-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.86
Rot. Bonds1

About 2,3-dihydrothiophene;2-phenylprop-2-enenitrile

2,3-dihydrothiophene;2-phenylprop-2-enenitrile (PubChem CID 159664982) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2,3-dihydrothiophene;2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2,3-dihydrothiophene;2-phenylprop-2-enenitrile
PubChem CID159664982
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name2,3-dihydrothiophene;2-phenylprop-2-enenitrile
SMILESC1=CSCC1.C=C(C#N)c1ccccc1
InChIInChI=1S/C9H7N.C4H6S/c1-8(7-10)9-5-3-2-4-6-9;1-2-4-5-3-1/h2-6H,1H2;1,3H,2,4H2
InChIKeyMTHDVLMNGGCPEO-UHFFFAOYSA-N
XLogP3.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3-dihydrothiophene;2-phenylprop-2-enenitrile?
The IUPAC name of 2,3-dihydrothiophene;2-phenylprop-2-enenitrile (CID 159664982) is 2,3-dihydrothiophene;2-phenylprop-2-enenitrile.
What is the SMILES notation for 2,3-dihydrothiophene;2-phenylprop-2-enenitrile?
The canonical SMILES for 2,3-dihydrothiophene;2-phenylprop-2-enenitrile is C1=CSCC1.C=C(C#N)c1ccccc1.
What is the InChIKey of 2,3-dihydrothiophene;2-phenylprop-2-enenitrile?
The InChIKey is MTHDVLMNGGCPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C4H6S/c1-8(7-10)9-5-3-2-4-6-9;1-2-4-5-3-1/h2-6H,1H2;1,3H,2,4H2.
What are the key properties of 2,3-dihydrothiophene;2-phenylprop-2-enenitrile?
2,3-dihydrothiophene;2-phenylprop-2-enenitrile has a molecular weight of 215.32 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothiophene;2-phenylprop-2-enenitrile is sourced from PubChem (CID 159664982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).