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

C12H10O3S3 — CID 6012888

IUPAC(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1cccs1)=C1SCCS1
InChIInChI=1S/C12H10O3S3/c13-9(4-3-8-2-1-5-16-8)10(11(14)15)12-17-6-7-18-12/h1-5H,6-7H2,(H,14,15)/b4-3+
InChIKeyBGQDBBAUPMKYTL-ONEGZZNKSA-N
MW298.41 g/mol
LogP3.11
Rot. Bonds4

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

(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid (PubChem CID 6012888) has the molecular formula C12H10O3S3 and a molecular weight of 298.41 g/mol. Its IUPAC name is (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
PubChem CID6012888
Molecular FormulaC12H10O3S3
Molecular Weight298.41 g/mol
Exact Mass297.98
IUPAC Name(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1cccs1)=C1SCCS1
InChIInChI=1S/C12H10O3S3/c13-9(4-3-8-2-1-5-16-8)10(11(14)15)12-17-6-7-18-12/h1-5H,6-7H2,(H,14,15)/b4-3+
InChIKeyBGQDBBAUPMKYTL-ONEGZZNKSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6247016
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile
CID 102424252
(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 15112298
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
CID 59090948
CID 59090948
N-(2-hydroxycyclohexyl)-3-thiophen-2-ylprop-2-enamide
CID 76941528
[(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
(E)-N-(2-hydroxycycloheptyl)-3-thiophen-2-ylprop-2-enamide
CID 113394904
(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione
CID 144808645
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid?
The IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid (CID 6012888) is (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid.
What is the SMILES notation for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid?
The canonical SMILES for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid is O=C(O)C(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-enoic acid?
The InChIKey is BGQDBBAUPMKYTL-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H10O3S3/c13-9(4-3-8-2-1-5-16-8)10(11(14)15)12-17-6-7-18-12/h1-5H,6-7H2,(H,14,15)/b4-3+.
What are the key properties of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid?
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid has a molecular weight of 298.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 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-enoic acid is sourced from PubChem (CID 6012888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).