3,7-dimethylocta-1,6-diene-1-thione

C10H16S — CID 57001713

IUPAC3,7-dimethylocta-1,6-diene-1-thione
SMILESCC(C)=CCCC(C)C=C=S
InChIInChI=1S/C10H16S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,10H,4,6H2,1-3H3
InChIKeyOGSPCMYOFZVMJA-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.52
Rot. Bonds4

About 3,7-dimethylocta-1,6-diene-1-thione

3,7-dimethylocta-1,6-diene-1-thione (PubChem CID 57001713) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-diene-1-thione.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-diene-1-thione
PubChem CID57001713
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name3,7-dimethylocta-1,6-diene-1-thione
SMILESCC(C)=CCCC(C)C=C=S
InChIInChI=1S/C10H16S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,10H,4,6H2,1-3H3
InChIKeyOGSPCMYOFZVMJA-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-diene-1-thione?
The IUPAC name of 3,7-dimethylocta-1,6-diene-1-thione (CID 57001713) is 3,7-dimethylocta-1,6-diene-1-thione.
What is the SMILES notation for 3,7-dimethylocta-1,6-diene-1-thione?
The canonical SMILES for 3,7-dimethylocta-1,6-diene-1-thione is CC(C)=CCCC(C)C=C=S.
What is the InChIKey of 3,7-dimethylocta-1,6-diene-1-thione?
The InChIKey is OGSPCMYOFZVMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,10H,4,6H2,1-3H3.
What are the key properties of 3,7-dimethylocta-1,6-diene-1-thione?
3,7-dimethylocta-1,6-diene-1-thione has a molecular weight of 168.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-diene-1-thione is sourced from PubChem (CID 57001713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).