(5,5-diethoxy-1,3-dithian-2-ylidene)methanone

C9H14O3S2 — CID 174550653

IUPAC(5,5-diethoxy-1,3-dithian-2-ylidene)methanone
SMILESCCOC1(OCC)CSC(=C=O)SC1
InChIInChI=1S/C9H14O3S2/c1-3-11-9(12-4-2)6-13-8(5-10)14-7-9/h3-4,6-7H2,1-2H3
InChIKeyTVXASKOVCITNJH-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.91
Rot. Bonds4

About (5,5-diethoxy-1,3-dithian-2-ylidene)methanone

(5,5-diethoxy-1,3-dithian-2-ylidene)methanone (PubChem CID 174550653) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5,5-diethoxy-1,3-dithian-2-ylidene)methanone.

Molecular Properties

Compound Name(5,5-diethoxy-1,3-dithian-2-ylidene)methanone
PubChem CID174550653
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Name(5,5-diethoxy-1,3-dithian-2-ylidene)methanone
SMILESCCOC1(OCC)CSC(=C=O)SC1
InChIInChI=1S/C9H14O3S2/c1-3-11-9(12-4-2)6-13-8(5-10)14-7-9/h3-4,6-7H2,1-2H3
InChIKeyTVXASKOVCITNJH-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-diethoxy-1,3-dithian-2-ylidene)methanone?
The IUPAC name of (5,5-diethoxy-1,3-dithian-2-ylidene)methanone (CID 174550653) is (5,5-diethoxy-1,3-dithian-2-ylidene)methanone.
What is the SMILES notation for (5,5-diethoxy-1,3-dithian-2-ylidene)methanone?
The canonical SMILES for (5,5-diethoxy-1,3-dithian-2-ylidene)methanone is CCOC1(OCC)CSC(=C=O)SC1.
What is the InChIKey of (5,5-diethoxy-1,3-dithian-2-ylidene)methanone?
The InChIKey is TVXASKOVCITNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S2/c1-3-11-9(12-4-2)6-13-8(5-10)14-7-9/h3-4,6-7H2,1-2H3.
What are the key properties of (5,5-diethoxy-1,3-dithian-2-ylidene)methanone?
(5,5-diethoxy-1,3-dithian-2-ylidene)methanone has a molecular weight of 234.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-diethoxy-1,3-dithian-2-ylidene)methanone is sourced from PubChem (CID 174550653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).