5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone

C14H24OS2 — CID 12578595

IUPAC5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone
SMILESC=CC(CC(C)CCC=C(C)C)SC(=O)SC
InChIInChI=1S/C14H24OS2/c1-6-13(17-14(15)16-5)10-12(4)9-7-8-11(2)3/h6,8,12-13H,1,7,9-10H2,2-5H3
InChIKeyWSZJEWPCEHYWNY-UHFFFAOYSA-N
MW272.48 g/mol
LogP5.53
Rot. Bonds7

About 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone

5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone (PubChem CID 12578595) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone.

Molecular Properties

Compound Name5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone
PubChem CID12578595
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Name5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone
SMILESC=CC(CC(C)CCC=C(C)C)SC(=O)SC
InChIInChI=1S/C14H24OS2/c1-6-13(17-14(15)16-5)10-12(4)9-7-8-11(2)3/h6,8,12-13H,1,7,9-10H2,2-5H3
InChIKeyWSZJEWPCEHYWNY-UHFFFAOYSA-N
XLogP5.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone?
The IUPAC name of 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone (CID 12578595) is 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone.
What is the SMILES notation for 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone?
The canonical SMILES for 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone is C=CC(CC(C)CCC=C(C)C)SC(=O)SC.
What is the InChIKey of 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone?
The InChIKey is WSZJEWPCEHYWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS2/c1-6-13(17-14(15)16-5)10-12(4)9-7-8-11(2)3/h6,8,12-13H,1,7,9-10H2,2-5H3.
What are the key properties of 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone?
5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone has a molecular weight of 272.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone is sourced from PubChem (CID 12578595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).