3-methyl-5-(methyldisulfanyl)hepta-1,6-diene

C9H16S2 — CID 123753959

IUPAC3-methyl-5-(methyldisulfanyl)hepta-1,6-diene
SMILESC=CC(C)CC(C=C)SSC
InChIInChI=1S/C9H16S2/c1-5-8(3)7-9(6-2)11-10-4/h5-6,8-9H,1-2,7H2,3-4H3
InChIKeyJQNLGESBUSKMSX-UHFFFAOYSA-N
MW188.36 g/mol
LogP3.76
Rot. Bonds6

About 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene

3-methyl-5-(methyldisulfanyl)hepta-1,6-diene (PubChem CID 123753959) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene.

Molecular Properties

Compound Name3-methyl-5-(methyldisulfanyl)hepta-1,6-diene
PubChem CID123753959
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name3-methyl-5-(methyldisulfanyl)hepta-1,6-diene
SMILESC=CC(C)CC(C=C)SSC
InChIInChI=1S/C9H16S2/c1-5-8(3)7-9(6-2)11-10-4/h5-6,8-9H,1-2,7H2,3-4H3
InChIKeyJQNLGESBUSKMSX-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene?
The IUPAC name of 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene (CID 123753959) is 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene.
What is the SMILES notation for 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene?
The canonical SMILES for 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene is C=CC(C)CC(C=C)SSC.
What is the InChIKey of 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene?
The InChIKey is JQNLGESBUSKMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S2/c1-5-8(3)7-9(6-2)11-10-4/h5-6,8-9H,1-2,7H2,3-4H3.
What are the key properties of 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene?
3-methyl-5-(methyldisulfanyl)hepta-1,6-diene has a molecular weight of 188.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(methyldisulfanyl)hepta-1,6-diene is sourced from PubChem (CID 123753959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).