12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane

C10H18O2S2 — CID 102220840

IUPAC12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane
SMILESC=C1COCCSCCSCCOC1
InChIInChI=1S/C10H18O2S2/c1-10-8-11-2-4-13-6-7-14-5-3-12-9-10/h1-9H2
InChIKeyQCZGBJLZELFBDW-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.06
Rot. Bonds

About 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane

12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane (PubChem CID 102220840) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane.

Molecular Properties

Compound Name12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane
PubChem CID102220840
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane
SMILESC=C1COCCSCCSCCOC1
InChIInChI=1S/C10H18O2S2/c1-10-8-11-2-4-13-6-7-14-5-3-12-9-10/h1-9H2
InChIKeyQCZGBJLZELFBDW-UHFFFAOYSA-N
XLogP2.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane?
The IUPAC name of 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane (CID 102220840) is 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane.
What is the SMILES notation for 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane?
The canonical SMILES for 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane is C=C1COCCSCCSCCOC1.
What is the InChIKey of 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane?
The InChIKey is QCZGBJLZELFBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-10-8-11-2-4-13-6-7-14-5-3-12-9-10/h1-9H2.
What are the key properties of 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane?
12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane has a molecular weight of 234.39 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylidene-1,10-dioxa-4,7-dithiacyclotridecane is sourced from PubChem (CID 102220840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).