1,4-dithiaspiro[2.2]pentane

C3H4S2 — CID 87692098

IUPAC1,4-dithiaspiro[2.2]pentane
SMILESC1SC12CS2
InChIInChI=1S/C3H4S2/c1-3(4-1)2-5-3/h1-2H2
InChIKeyWIXZJVSZBCRKBF-UHFFFAOYSA-N
MW104.20 g/mol
LogP1.18
Rot. Bonds

About 1,4-dithiaspiro[2.2]pentane

1,4-dithiaspiro[2.2]pentane (PubChem CID 87692098) has the molecular formula C3H4S2 and a molecular weight of 104.20 g/mol. Its IUPAC name is 1,4-dithiaspiro[2.2]pentane.

Molecular Properties

Compound Name1,4-dithiaspiro[2.2]pentane
PubChem CID87692098
Molecular FormulaC3H4S2
Molecular Weight104.20 g/mol
Exact Mass103.98
IUPAC Name1,4-dithiaspiro[2.2]pentane
SMILESC1SC12CS2
InChIInChI=1S/C3H4S2/c1-3(4-1)2-5-3/h1-2H2
InChIKeyWIXZJVSZBCRKBF-UHFFFAOYSA-N
XLogP1.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithiaspiro[2.2]pentane?
The IUPAC name of 1,4-dithiaspiro[2.2]pentane (CID 87692098) is 1,4-dithiaspiro[2.2]pentane.
What is the SMILES notation for 1,4-dithiaspiro[2.2]pentane?
The canonical SMILES for 1,4-dithiaspiro[2.2]pentane is C1SC12CS2.
What is the InChIKey of 1,4-dithiaspiro[2.2]pentane?
The InChIKey is WIXZJVSZBCRKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4S2/c1-3(4-1)2-5-3/h1-2H2.
What are the key properties of 1,4-dithiaspiro[2.2]pentane?
1,4-dithiaspiro[2.2]pentane has a molecular weight of 104.20 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiaspiro[2.2]pentane is sourced from PubChem (CID 87692098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).