1,7-dithiaspiro[5.5]undecane

C9H16S2 — CID 637995

IUPAC1,7-dithiaspiro[5.5]undecane
SMILESC1CCC2(CCCCS2)SC1
InChIInChI=1S/C9H16S2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2
InChIKeyPMGIPAXSBTYKCD-UHFFFAOYSA-N
MW188.36 g/mol
LogP3.52
Rot. Bonds

About 1,7-dithiaspiro[5.5]undecane

1,7-dithiaspiro[5.5]undecane (PubChem CID 637995) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is 1,7-dithiaspiro[5.5]undecane.

Molecular Properties

Compound Name1,7-dithiaspiro[5.5]undecane
PubChem CID637995
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name1,7-dithiaspiro[5.5]undecane
SMILESC1CCC2(CCCCS2)SC1
InChIInChI=1S/C9H16S2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2
InChIKeyPMGIPAXSBTYKCD-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,7-dithiaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,7-dithiaspiro[5.5]undecane?
The IUPAC name of 1,7-dithiaspiro[5.5]undecane (CID 637995) is 1,7-dithiaspiro[5.5]undecane.
What is the SMILES notation for 1,7-dithiaspiro[5.5]undecane?
The canonical SMILES for 1,7-dithiaspiro[5.5]undecane is C1CCC2(CCCCS2)SC1.
What is the InChIKey of 1,7-dithiaspiro[5.5]undecane?
The InChIKey is PMGIPAXSBTYKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2.
What are the key properties of 1,7-dithiaspiro[5.5]undecane?
1,7-dithiaspiro[5.5]undecane has a molecular weight of 188.36 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dithiaspiro[5.5]undecane is sourced from PubChem (CID 637995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).