dithiolane 1-oxide;ethane

C5H12OS2 — CID 169267022

IUPACdithiolane 1-oxide;ethane
SMILESCC.O=S1CCCS1
InChIInChI=1S/C3H6OS2.C2H6/c4-6-3-1-2-5-6;1-2/h1-3H2;1-2H3
InChIKeyKIMZESSAWWADKA-UHFFFAOYSA-N
MW152.28 g/mol
LogP1.81
Rot. Bonds

About dithiolane 1-oxide;ethane

dithiolane 1-oxide;ethane (PubChem CID 169267022) has the molecular formula C5H12OS2 and a molecular weight of 152.28 g/mol. Its IUPAC name is dithiolane 1-oxide;ethane.

Molecular Properties

Compound Namedithiolane 1-oxide;ethane
PubChem CID169267022
Molecular FormulaC5H12OS2
Molecular Weight152.28 g/mol
Exact Mass152.03
IUPAC Namedithiolane 1-oxide;ethane
SMILESCC.O=S1CCCS1
InChIInChI=1S/C3H6OS2.C2H6/c4-6-3-1-2-5-6;1-2/h1-3H2;1-2H3
InChIKeyKIMZESSAWWADKA-UHFFFAOYSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dithiolane 1-oxide;ethane?
The IUPAC name of dithiolane 1-oxide;ethane (CID 169267022) is dithiolane 1-oxide;ethane.
What is the SMILES notation for dithiolane 1-oxide;ethane?
The canonical SMILES for dithiolane 1-oxide;ethane is CC.O=S1CCCS1.
What is the InChIKey of dithiolane 1-oxide;ethane?
The InChIKey is KIMZESSAWWADKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS2.C2H6/c4-6-3-1-2-5-6;1-2/h1-3H2;1-2H3.
What are the key properties of dithiolane 1-oxide;ethane?
dithiolane 1-oxide;ethane has a molecular weight of 152.28 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolane 1-oxide;ethane is sourced from PubChem (CID 169267022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).