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

C9H14O4S — CID 174747934

IUPAC(5,5-diethoxy-1,3-oxathian-2-ylidene)methanone
SMILESCCOC1(OCC)COC(=C=O)SC1
InChIInChI=1S/C9H14O4S/c1-3-12-9(13-4-2)6-11-8(5-10)14-7-9/h3-4,6-7H2,1-2H3
InChIKeyVZJXBVUSDBKOKV-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.19
Rot. Bonds4

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

(5,5-diethoxy-1,3-oxathian-2-ylidene)methanone (PubChem CID 174747934) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (5,5-diethoxy-1,3-oxathian-2-ylidene)methanone.

Molecular Properties

Compound Name(5,5-diethoxy-1,3-oxathian-2-ylidene)methanone
PubChem CID174747934
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(5,5-diethoxy-1,3-oxathian-2-ylidene)methanone
SMILESCCOC1(OCC)COC(=C=O)SC1
InChIInChI=1S/C9H14O4S/c1-3-12-9(13-4-2)6-11-8(5-10)14-7-9/h3-4,6-7H2,1-2H3
InChIKeyVZJXBVUSDBKOKV-UHFFFAOYSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.19
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-oxathian-2-ylidene)methanone?
The IUPAC name of (5,5-diethoxy-1,3-oxathian-2-ylidene)methanone (CID 174747934) is (5,5-diethoxy-1,3-oxathian-2-ylidene)methanone.
What is the SMILES notation for (5,5-diethoxy-1,3-oxathian-2-ylidene)methanone?
The canonical SMILES for (5,5-diethoxy-1,3-oxathian-2-ylidene)methanone is CCOC1(OCC)COC(=C=O)SC1.
What is the InChIKey of (5,5-diethoxy-1,3-oxathian-2-ylidene)methanone?
The InChIKey is VZJXBVUSDBKOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-3-12-9(13-4-2)6-11-8(5-10)14-7-9/h3-4,6-7H2,1-2H3.
What are the key properties of (5,5-diethoxy-1,3-oxathian-2-ylidene)methanone?
(5,5-diethoxy-1,3-oxathian-2-ylidene)methanone has a molecular weight of 218.27 g/mol, XLogP of 1.19, 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-oxathian-2-ylidene)methanone is sourced from PubChem (CID 174747934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).