(E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid

C12H10O4S2 — CID 708372

IUPAC(E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1ccco1)=C1SCCS1
InChIInChI=1S/C12H10O4S2/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+
InChIKeyHKHAYBJVVCMCFI-ONEGZZNKSA-N
MW282.34 g/mol
LogP2.64
Rot. Bonds4

About (E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid

(E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid (PubChem CID 708372) has the molecular formula C12H10O4S2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
PubChem CID708372
Molecular FormulaC12H10O4S2
Molecular Weight282.34 g/mol
Exact Mass282.00
IUPAC Name(E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1ccco1)=C1SCCS1
InChIInChI=1S/C12H10O4S2/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+
InChIKeyHKHAYBJVVCMCFI-ONEGZZNKSA-N
XLogP2.64
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid?
The IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid (CID 708372) is (E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid.
What is the SMILES notation for (E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid?
The canonical SMILES for (E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid is O=C(O)C(C(=O)/C=C/c1ccco1)=C1SCCS1.
What is the InChIKey of (E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid?
The InChIKey is HKHAYBJVVCMCFI-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H10O4S2/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)-5-(furan-2-yl)-3-oxopent-4-enoic acid?
(E)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.64, 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)-5-(furan-2-yl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 708372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).