(9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one

C13H20O2S2 — CID 135060209

IUPAC(9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
SMILESC=CCCCC[C@H]1CC2(CC(=O)O1)SCCS2
InChIInChI=1S/C13H20O2S2/c1-2-3-4-5-6-11-9-13(10-12(14)15-11)16-7-8-17-13/h2,11H,1,3-10H2/t11-/m0/s1
InChIKeyKIUAMCGSMXGDDJ-NSHDSACASA-N
MW272.43 g/mol
LogP3.61
Rot. Bonds5

About (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one

(9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one (PubChem CID 135060209) has the molecular formula C13H20O2S2 and a molecular weight of 272.43 g/mol. Its IUPAC name is (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
PubChem CID135060209
Molecular FormulaC13H20O2S2
Molecular Weight272.43 g/mol
Exact Mass272.09
IUPAC Name(9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
SMILESC=CCCCC[C@H]1CC2(CC(=O)O1)SCCS2
InChIInChI=1S/C13H20O2S2/c1-2-3-4-5-6-11-9-13(10-12(14)15-11)16-7-8-17-13/h2,11H,1,3-10H2/t11-/m0/s1
InChIKeyKIUAMCGSMXGDDJ-NSHDSACASA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The IUPAC name of (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one (CID 135060209) is (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one.
What is the SMILES notation for (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The canonical SMILES for (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one is C=CCCCC[C@H]1CC2(CC(=O)O1)SCCS2.
What is the InChIKey of (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The InChIKey is KIUAMCGSMXGDDJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O2S2/c1-2-3-4-5-6-11-9-13(10-12(14)15-11)16-7-8-17-13/h2,11H,1,3-10H2/t11-/m0/s1.
What are the key properties of (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
(9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one has a molecular weight of 272.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-hex-5-enyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one is sourced from PubChem (CID 135060209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).