dithiirane;propan-2-one

C4H8OS2 — CID 91573911

IUPACdithiirane;propan-2-one
SMILESC1SS1.CC(C)=O
InChIInChI=1S/C3H6O.CH2S2/c1-3(2)4;1-2-3-1/h1-2H3;1H2
InChIKeyLTXMWDULFRERBL-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.93
Rot. Bonds

About dithiirane;propan-2-one

dithiirane;propan-2-one (PubChem CID 91573911) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is dithiirane;propan-2-one.

Molecular Properties

Compound Namedithiirane;propan-2-one
PubChem CID91573911
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Namedithiirane;propan-2-one
SMILESC1SS1.CC(C)=O
InChIInChI=1S/C3H6O.CH2S2/c1-3(2)4;1-2-3-1/h1-2H3;1H2
InChIKeyLTXMWDULFRERBL-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

argon;propan-2-one
CID 19604749
Silane-acetone
CID 18680436
dithiirane;ethane
CID 161173072
nickel;tris(propan-2-one)
CID 175333114
propan-2-one;zirconium
CID 87087539
silver bis(propan-2-one)
CID 71340648
cyclohexane;ethane;bis(propan-2-one)
CID 160732509
methanol;propan-2-one;dihydrate
CID 158013024
methanol;propan-2-one;hydrate
CID 86590524
acetylene;propan-2-one
CID 175379090
chromium(6+);tris(oxygen(2-));propan-2-one
CID 173410195
propan-2-one;sulfur monoxide
CID 21387950

Frequently Asked Questions

What is the IUPAC name of dithiirane;propan-2-one?
The IUPAC name of dithiirane;propan-2-one (CID 91573911) is dithiirane;propan-2-one.
What is the SMILES notation for dithiirane;propan-2-one?
The canonical SMILES for dithiirane;propan-2-one is C1SS1.CC(C)=O.
What is the InChIKey of dithiirane;propan-2-one?
The InChIKey is LTXMWDULFRERBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.CH2S2/c1-3(2)4;1-2-3-1/h1-2H3;1H2.
What are the key properties of dithiirane;propan-2-one?
dithiirane;propan-2-one has a molecular weight of 136.24 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dithiirane;propan-2-one is sourced from PubChem (CID 91573911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).