(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile

C14H11NOS2 — CID 102424246

IUPAC(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile
SMILESN#CC(C(=O)/C=C/c1ccccc1)=C1SCCS1
InChIInChI=1S/C14H11NOS2/c15-10-12(14-17-8-9-18-14)13(16)7-6-11-4-2-1-3-5-11/h1-7H,8-9H2/b7-6+
InChIKeyGUUIXVZPIAUSBB-VOTSOKGWSA-N
MW273.38 g/mol
LogP3.48
Rot. Bonds3

About (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile

(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile (PubChem CID 102424246) has the molecular formula C14H11NOS2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile
PubChem CID102424246
Molecular FormulaC14H11NOS2
Molecular Weight273.38 g/mol
Exact Mass273.03
IUPAC Name(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile
SMILESN#CC(C(=O)/C=C/c1ccccc1)=C1SCCS1
InChIInChI=1S/C14H11NOS2/c15-10-12(14-17-8-9-18-14)13(16)7-6-11-4-2-1-3-5-11/h1-7H,8-9H2/b7-6+
InChIKeyGUUIXVZPIAUSBB-VOTSOKGWSA-N
XLogP3.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile
CID 42624952
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile
CID 102424252
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 5075260
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione
CID 6268148
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
CID 1269921
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(2-oxo-4-phenylbut-3-enyl) thiocyanate
CID 88733507

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile?
The IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile (CID 102424246) is (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile.
What is the SMILES notation for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile?
The canonical SMILES for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile is N#CC(C(=O)/C=C/c1ccccc1)=C1SCCS1.
What is the InChIKey of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile?
The InChIKey is GUUIXVZPIAUSBB-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11NOS2/c15-10-12(14-17-8-9-18-14)13(16)7-6-11-4-2-1-3-5-11/h1-7H,8-9H2/b7-6+.
What are the key properties of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile?
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile has a molecular weight of 273.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile is sourced from PubChem (CID 102424246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).