(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione

C34H60O4S2 — CID 158073082

IUPAC(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione
SMILESCCCCCCCCCC[C@@]1(C)SC(=O)C(C)(C)C1=O.CCCCCCCCCC[C@]1(C)SC(=O)C(C)=C1OC
InChIInChI=1S/2C17H30O2S/c1-5-6-7-8-9-10-11-12-13-17(4)14(18)16(2,3)15(19)20-17;1-5-6-7-8-9-10-11-12-13-17(3)15(19-4)14(2)16(18)20-17/h2*5-13H2,1-4H3/t2*17-/m10/s1
InChIKeyFMAUGKWISXMQPR-QAOGLABXSA-N
MW596.98 g/mol
LogP10.61
Rot. Bonds19

About (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione

(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione (PubChem CID 158073082) has the molecular formula C34H60O4S2 and a molecular weight of 596.98 g/mol. Its IUPAC name is (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione
PubChem CID158073082
Molecular FormulaC34H60O4S2
Molecular Weight596.98 g/mol
Exact Mass596.39
IUPAC Name(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione
SMILESCCCCCCCCCC[C@@]1(C)SC(=O)C(C)(C)C1=O.CCCCCCCCCC[C@]1(C)SC(=O)C(C)=C1OC
InChIInChI=1S/2C17H30O2S/c1-5-6-7-8-9-10-11-12-13-17(4)14(18)16(2,3)15(19)20-17;1-5-6-7-8-9-10-11-12-13-17(3)15(19-4)14(2)16(18)20-17/h2*5-13H2,1-4H3/t2*17-/m10/s1
InChIKeyFMAUGKWISXMQPR-QAOGLABXSA-N
XLogP10.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
CID 11738801
5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one
CID 11198074
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
2-decyl-2,3,4-trimethyl-5-methylidenethiophene
CID 142075084
(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione
CID 135499822
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
5-(hydroxymethyl)-4-(methoxymethoxy)-3,5-dimethylthiophen-2-one
CID 11593747
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
CID 10246217
tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
CID 10066880

Frequently Asked Questions

What is the IUPAC name of (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione?
The IUPAC name of (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione (CID 158073082) is (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione.
What is the SMILES notation for (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione?
The canonical SMILES for (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione is CCCCCCCCCC[C@@]1(C)SC(=O)C(C)(C)C1=O.CCCCCCCCCC[C@]1(C)SC(=O)C(C)=C1OC.
What is the InChIKey of (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione?
The InChIKey is FMAUGKWISXMQPR-QAOGLABXSA-N. The full InChI is InChI=1S/2C17H30O2S/c1-5-6-7-8-9-10-11-12-13-17(4)14(18)16(2,3)15(19)20-17;1-5-6-7-8-9-10-11-12-13-17(3)15(19-4)14(2)16(18)20-17/h2*5-13H2,1-4H3/t2*17-/m10/s1.
What are the key properties of (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione?
(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione has a molecular weight of 596.98 g/mol, XLogP of 10.61, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione is sourced from PubChem (CID 158073082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).