2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone

C9H8O2S2 — CID 2807394

IUPAC2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone
SMILESO=C(C=C1SCCS1)c1ccco1
InChIInChI=1S/C9H8O2S2/c10-7(8-2-1-3-11-8)6-9-12-4-5-13-9/h1-3,6H,4-5H2
InChIKeyUUOYLIAQVYAJMI-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.78
Rot. Bonds2

About 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone

2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone (PubChem CID 2807394) has the molecular formula C9H8O2S2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone
PubChem CID2807394
Molecular FormulaC9H8O2S2
Molecular Weight212.30 g/mol
Exact Mass212.00
IUPAC Name2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone
SMILESO=C(C=C1SCCS1)c1ccco1
InChIInChI=1S/C9H8O2S2/c10-7(8-2-1-3-11-8)6-9-12-4-5-13-9/h1-3,6H,4-5H2
InChIKeyUUOYLIAQVYAJMI-UHFFFAOYSA-N
XLogP2.78
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methylfurfural
CID 12097
2-Acetylfuran
CID 14505
Furfuryl isopropyl sulfide
CID 61282
2,2'-(Dithiodimethylene)difuran
CID 20499
Furfuryl thioacetate
CID 61660
2-Furyl pentyl ketone
CID 61738
Difurfuryl sulfide
CID 61659
2-Butyrylfuran
CID 228588
2-Pentanoylfuran
CID 231325
Methyl 2-thiofuroate
CID 61662
Furfuryl thiopropionate
CID 62143
Furfuryl mercaptan formate
CID 62144

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone?
The IUPAC name of 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone (CID 2807394) is 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone?
The canonical SMILES for 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone is O=C(C=C1SCCS1)c1ccco1.
What is the InChIKey of 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone?
The InChIKey is UUOYLIAQVYAJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-7(8-2-1-3-11-8)6-9-12-4-5-13-9/h1-3,6H,4-5H2.
What are the key properties of 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone?
2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone has a molecular weight of 212.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylidene)-1-(furan-2-yl)ethanone is sourced from PubChem (CID 2807394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).