5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione

C19H30O2S — CID 11738801

IUPAC5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
SMILESC=CCC1(CC=C)C(=O)SC(C)(CCCCCCCC)C1=O
InChIInChI=1S/C19H30O2S/c1-5-8-9-10-11-12-15-18(4)16(20)19(13-6-2,14-7-3)17(21)22-18/h6-7H,2-3,5,8-15H2,1,4H3
InChIKeyAGBIARLSXFYGHC-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.48
Rot. Bonds11

About 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione

5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione (PubChem CID 11738801) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione.

Molecular Properties

Compound Name5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
PubChem CID11738801
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
SMILESC=CCC1(CC=C)C(=O)SC(C)(CCCCCCCC)C1=O
InChIInChI=1S/C19H30O2S/c1-5-8-9-10-11-12-15-18(4)16(20)19(13-6-2,14-7-3)17(21)22-18/h6-7H,2-3,5,8-15H2,1,4H3
InChIKeyAGBIARLSXFYGHC-UHFFFAOYSA-N
XLogP5.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767
5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one
CID 11198074
2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione
CID 141165841
(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione
CID 158073082
[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
CID 10359032
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
1-octyl-1-prop-2-enylcyclopropane
CID 134979265
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
2-decyl-2,3,4-trimethyl-5-methylidenethiophene
CID 142075084
4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione
CID 67259837

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione?
The IUPAC name of 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione (CID 11738801) is 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione.
What is the SMILES notation for 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione?
The canonical SMILES for 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione is C=CCC1(CC=C)C(=O)SC(C)(CCCCCCCC)C1=O.
What is the InChIKey of 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione?
The InChIKey is AGBIARLSXFYGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c1-5-8-9-10-11-12-15-18(4)16(20)19(13-6-2,14-7-3)17(21)22-18/h6-7H,2-3,5,8-15H2,1,4H3.
What are the key properties of 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione?
5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione has a molecular weight of 322.51 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione is sourced from PubChem (CID 11738801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).