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

C12H9NOS3 — CID 102424252

IUPAC(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile
SMILESN#CC(C(=O)/C=C/c1cccs1)=C1SCCS1
InChIInChI=1S/C12H9NOS3/c13-8-10(12-16-6-7-17-12)11(14)4-3-9-2-1-5-15-9/h1-5H,6-7H2/b4-3+
InChIKeyIWEUWOABJKBEBS-ONEGZZNKSA-N
MW279.41 g/mol
LogP3.55
Rot. Bonds3

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

(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile (PubChem CID 102424252) has the molecular formula C12H9NOS3 and a molecular weight of 279.41 g/mol. Its IUPAC name is (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile
PubChem CID102424252
Molecular FormulaC12H9NOS3
Molecular Weight279.41 g/mol
Exact Mass278.98
IUPAC Name(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile
SMILESN#CC(C(=O)/C=C/c1cccs1)=C1SCCS1
InChIInChI=1S/C12H9NOS3/c13-8-10(12-16-6-7-17-12)11(14)4-3-9-2-1-5-15-9/h1-5H,6-7H2/b4-3+
InChIKeyIWEUWOABJKBEBS-ONEGZZNKSA-N
XLogP3.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile
CID 102424246
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6012888
(E)-5-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enenitrile
CID 42624952
(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6247016
CID 59090948
CID 59090948
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638
(E)-N-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 2389446
N-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 3662028
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-en-1-one
CID 19558925
N-(2-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 699898

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile?
The IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile (CID 102424252) is (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile.
What is the SMILES notation for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile?
The canonical SMILES for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile is N#CC(C(=O)/C=C/c1cccs1)=C1SCCS1.
What is the InChIKey of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile?
The InChIKey is IWEUWOABJKBEBS-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H9NOS3/c13-8-10(12-16-6-7-17-12)11(14)4-3-9-2-1-5-15-9/h1-5H,6-7H2/b4-3+.
What are the key properties of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile?
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile has a molecular weight of 279.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile is sourced from PubChem (CID 102424252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).