dithiolane 1-oxide

C3H6OS2 — CID 535267

IUPACdithiolane 1-oxide
SMILESO=S1CCCS1
InChIInChI=1S/C3H6OS2/c4-6-3-1-2-5-6/h1-3H2
InChIKeyKKGWJEHWPDIULB-UHFFFAOYSA-N
MW122.21 g/mol
LogP0.79
Rot. Bonds

About dithiolane 1-oxide

dithiolane 1-oxide (PubChem CID 535267) has the molecular formula C3H6OS2 and a molecular weight of 122.21 g/mol. Its IUPAC name is dithiolane 1-oxide.

Molecular Properties

Compound Namedithiolane 1-oxide
PubChem CID535267
Molecular FormulaC3H6OS2
Molecular Weight122.21 g/mol
Exact Mass121.99
IUPAC Namedithiolane 1-oxide
SMILESO=S1CCCS1
InChIInChI=1S/C3H6OS2/c4-6-3-1-2-5-6/h1-3H2
InChIKeyKKGWJEHWPDIULB-UHFFFAOYSA-N
XLogP0.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dithiolane, 1,1-dioxide
CID 542684
5-Methyldithiolane 1-oxide
CID 15875976
3-Methyldithiolane 1-oxide
CID 137422060
1,2,5-Oxadithiolane 2,5-dioxide
CID 146827375
Dithiolane 1-oxide;hydrochloride
CID 162318360
Dithiolane 1-oxide;ethane
CID 169267022

Frequently Asked Questions

What is the IUPAC name of dithiolane 1-oxide?
The IUPAC name of dithiolane 1-oxide (CID 535267) is dithiolane 1-oxide.
What is the SMILES notation for dithiolane 1-oxide?
The canonical SMILES for dithiolane 1-oxide is O=S1CCCS1.
What is the InChIKey of dithiolane 1-oxide?
The InChIKey is KKGWJEHWPDIULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS2/c4-6-3-1-2-5-6/h1-3H2.
What are the key properties of dithiolane 1-oxide?
dithiolane 1-oxide has a molecular weight of 122.21 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolane 1-oxide is sourced from PubChem (CID 535267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).