3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one

C9H14OS3 — CID 156587604

IUPAC3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one
SMILESC=CCSSC1SC(=O)C(C)C1C
InChIInChI=1S/C9H14OS3/c1-4-5-11-13-9-7(3)6(2)8(10)12-9/h4,6-7,9H,1,5H2,2-3H3
InChIKeyCROCCBHEZBXMOV-UHFFFAOYSA-N
MW234.41 g/mol
LogP3.43
Rot. Bonds4

About 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one

3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one (PubChem CID 156587604) has the molecular formula C9H14OS3 and a molecular weight of 234.41 g/mol. Its IUPAC name is 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one.

Molecular Properties

Compound Name3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one
PubChem CID156587604
Molecular FormulaC9H14OS3
Molecular Weight234.41 g/mol
Exact Mass234.02
IUPAC Name3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one
SMILESC=CCSSC1SC(=O)C(C)C1C
InChIInChI=1S/C9H14OS3/c1-4-5-11-13-9-7(3)6(2)8(10)12-9/h4,6-7,9H,1,5H2,2-3H3
InChIKeyCROCCBHEZBXMOV-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide
CID 162918148
(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide
CID 132526347
(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one
CID 59243493
(2R,3S)-5-methyl-2-(prop-2-enyldisulfanyl)-3-[(prop-2-enyldisulfanyl)methyl]thiolane 1-oxide
CID 132526345
2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene
CID 158435421
(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one
CID 131227250
2-[(prop-2-enyldisulfanyl)methyl]thiirane
CID 139841839
5-ethenyl-3,4-dimethyloxolan-2-one
CID 14661817
(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one
CID 102056607
(Z)-1-(prop-2-enyldisulfanyl)prop-1-ene
CID 5352907
(3R,4S)-3-methyl-4-prop-2-enylazetidin-2-one
CID 55303809
(3S,4S)-4-ethenyl-3-methyloxetan-2-one
CID 102065202

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one?
The IUPAC name of 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one (CID 156587604) is 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one.
What is the SMILES notation for 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one?
The canonical SMILES for 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one is C=CCSSC1SC(=O)C(C)C1C.
What is the InChIKey of 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one?
The InChIKey is CROCCBHEZBXMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS3/c1-4-5-11-13-9-7(3)6(2)8(10)12-9/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one?
3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one has a molecular weight of 234.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one is sourced from PubChem (CID 156587604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).