oxiran-2-ylmethyl prop-2-enedithioate

C6H8OS2 — CID 155571323

IUPACoxiran-2-ylmethyl prop-2-enedithioate
SMILESC=CC(=S)SCC1CO1
InChIInChI=1S/C6H8OS2/c1-2-6(8)9-4-5-3-7-5/h2,5H,1,3-4H2
InChIKeyWJPUCWJNFHMYDJ-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.63
Rot. Bonds3

About oxiran-2-ylmethyl prop-2-enedithioate

oxiran-2-ylmethyl prop-2-enedithioate (PubChem CID 155571323) has the molecular formula C6H8OS2 and a molecular weight of 160.26 g/mol. Its IUPAC name is oxiran-2-ylmethyl prop-2-enedithioate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl prop-2-enedithioate
PubChem CID155571323
Molecular FormulaC6H8OS2
Molecular Weight160.26 g/mol
Exact Mass160.00
IUPAC Nameoxiran-2-ylmethyl prop-2-enedithioate
SMILESC=CC(=S)SCC1CO1
InChIInChI=1S/C6H8OS2/c1-2-6(8)9-4-5-3-7-5/h2,5H,1,3-4H2
InChIKeyWJPUCWJNFHMYDJ-UHFFFAOYSA-N
XLogP1.63
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Oxirane, [(2-propenylthio)methyl]-
CID 12244211
2-Fluoro-3-(prop-2-enylsulfanylmethyl)oxirane
CID 88625506
2-[(Ethenylsulfanyl)methyl]oxirane
CID 14572693
2-(Propa-1,2-dienylsulfanylmethyl)oxirane
CID 141707128
(2S)-2-(prop-2-enylsulfanylmethyl)oxirane
CID 130507887
(2R)-2-(prop-2-enylsulfanylmethyl)oxirane
CID 130507888

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl prop-2-enedithioate?
The IUPAC name of oxiran-2-ylmethyl prop-2-enedithioate (CID 155571323) is oxiran-2-ylmethyl prop-2-enedithioate.
What is the SMILES notation for oxiran-2-ylmethyl prop-2-enedithioate?
The canonical SMILES for oxiran-2-ylmethyl prop-2-enedithioate is C=CC(=S)SCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl prop-2-enedithioate?
The InChIKey is WJPUCWJNFHMYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS2/c1-2-6(8)9-4-5-3-7-5/h2,5H,1,3-4H2.
What are the key properties of oxiran-2-ylmethyl prop-2-enedithioate?
oxiran-2-ylmethyl prop-2-enedithioate has a molecular weight of 160.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl prop-2-enedithioate is sourced from PubChem (CID 155571323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).