8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane

C13H20O2S — CID 11776456

IUPAC8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane
SMILESC1COC2(CCC(=C3CCSCC3)CC2)O1
InChIInChI=1S/C13H20O2S/c1-5-13(14-7-8-15-13)6-2-11(1)12-3-9-16-10-4-12/h1-10H2
InChIKeyFQPRGHGVDLAYBB-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.13
Rot. Bonds

About 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane

8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane (PubChem CID 11776456) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane
PubChem CID11776456
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane
SMILESC1COC2(CCC(=C3CCSCC3)CC2)O1
InChIInChI=1S/C13H20O2S/c1-5-13(14-7-8-15-13)6-2-11(1)12-3-9-16-10-4-12/h1-10H2
InChIKeyFQPRGHGVDLAYBB-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane (CID 11776456) is 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane is C1COC2(CCC(=C3CCSCC3)CC2)O1.
What is the InChIKey of 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane?
The InChIKey is FQPRGHGVDLAYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-5-13(14-7-8-15-13)6-2-11(1)12-3-9-16-10-4-12/h1-10H2.
What are the key properties of 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane?
8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane has a molecular weight of 240.37 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thian-4-ylidene)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 11776456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).