3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone

C12H20OS2 — CID 15754573

IUPAC3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone
SMILESC=CC(C)(CCC=C(C)C)SC(=O)SC
InChIInChI=1S/C12H20OS2/c1-6-12(4,15-11(13)14-5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
InChIKeyJBZGBPIAIRRWKP-UHFFFAOYSA-N
MW244.42 g/mol
LogP4.89
Rot. Bonds5

About 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone

3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone (PubChem CID 15754573) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone
PubChem CID15754573
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone
SMILESC=CC(C)(CCC=C(C)C)SC(=O)SC
InChIInChI=1S/C12H20OS2/c1-6-12(4,15-11(13)14-5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
InChIKeyJBZGBPIAIRRWKP-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 54.89
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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Related Compounds

2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-dimethylethanamine
CID 110180529
3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol
CID 166441704
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
S-tert-butyl 6-methylhept-5-enethioate
CID 86189138
3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid
CID 14910872
(6R)-6-ethenyl-4-hydroxy-6,10-dimethylundeca-3,9-dien-2-one
CID 162961639
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
acetic acid;3,7-dimethylocta-1,6-dien-3-ol;3,7-dimethyloct-6-en-1-ol
CID 174949943
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium
CID 110180528
4-ethenyl-3-ethyl-4,8-dimethylnon-7-en-3-ol
CID 10966171

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone (CID 15754573) is 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone is C=CC(C)(CCC=C(C)C)SC(=O)SC.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone?
The InChIKey is JBZGBPIAIRRWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS2/c1-6-12(4,15-11(13)14-5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone?
3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone has a molecular weight of 244.42 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone is sourced from PubChem (CID 15754573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).