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

C8H14S2 — CID 123802058

IUPAC5-(methyldisulfanyl)hepta-1,3-diene
SMILESC=CC=CC(CC)SSC
InChIInChI=1S/C8H14S2/c1-4-6-7-8(5-2)10-9-3/h4,6-8H,1,5H2,2-3H3
InChIKeyBHPIDCWLPIIKEL-UHFFFAOYSA-N
MW174.33 g/mol
LogP3.52
Rot. Bonds5

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

5-(methyldisulfanyl)hepta-1,3-diene (PubChem CID 123802058) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is 5-(methyldisulfanyl)hepta-1,3-diene.

Molecular Properties

Compound Name5-(methyldisulfanyl)hepta-1,3-diene
PubChem CID123802058
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name5-(methyldisulfanyl)hepta-1,3-diene
SMILESC=CC=CC(CC)SSC
InChIInChI=1S/C8H14S2/c1-4-6-7-8(5-2)10-9-3/h4,6-8H,1,5H2,2-3H3
InChIKeyBHPIDCWLPIIKEL-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methylhepta-1,3-diene
CID 91204773
(5E)-4-methylocta-5,7-dien-3-ol
CID 15579187
(3E)-3-methyl-7-methylsulfanylnona-3,5-diene
CID 142123449
ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
5-methylnona-1,3-diene
CID 90893682
4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid
CID 118212313
(3E)-5-methylhepta-1,3,6-triene
CID 5367027
(3Z)-hexa-1,3,5-triene;propane;prop-1-ene
CID 142406925
10-dodeca-5,7,9,11-tetraen-3-ylsulfanyldodeca-1,3,5,7-tetraene
CID 142081858
buta-1,3-dienyl(triethyl)azanium
CID 172833681
5,6-dibromohexa-1,3-diene
CID 90770193
N-[(4Z)-hepta-4,6-dien-3-yl]aniline
CID 88908793

Frequently Asked Questions

What is the IUPAC name of 5-(methyldisulfanyl)hepta-1,3-diene?
The IUPAC name of 5-(methyldisulfanyl)hepta-1,3-diene (CID 123802058) is 5-(methyldisulfanyl)hepta-1,3-diene.
What is the SMILES notation for 5-(methyldisulfanyl)hepta-1,3-diene?
The canonical SMILES for 5-(methyldisulfanyl)hepta-1,3-diene is C=CC=CC(CC)SSC.
What is the InChIKey of 5-(methyldisulfanyl)hepta-1,3-diene?
The InChIKey is BHPIDCWLPIIKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S2/c1-4-6-7-8(5-2)10-9-3/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 5-(methyldisulfanyl)hepta-1,3-diene?
5-(methyldisulfanyl)hepta-1,3-diene has a molecular weight of 174.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methyldisulfanyl)hepta-1,3-diene is sourced from PubChem (CID 123802058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).