(2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene

C8H14S2 — CID 138659662

IUPAC(2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene
SMILESC/C=C(\C=C(/C)SC)SC
InChIInChI=1S/C8H14S2/c1-5-8(10-4)6-7(2)9-3/h5-6H,1-4H3/b7-6+,8-5+
InChIKeyXXNWNFBPNRUVEX-ZCOYIIAOSA-N
MW174.33 g/mol
LogP3.52
Rot. Bonds3

About (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene

(2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene (PubChem CID 138659662) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene
PubChem CID138659662
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name(2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene
SMILESC/C=C(\C=C(/C)SC)SC
InChIInChI=1S/C8H14S2/c1-5-8(10-4)6-7(2)9-3/h5-6H,1-4H3/b7-6+,8-5+
InChIKeyXXNWNFBPNRUVEX-ZCOYIIAOSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene?
The IUPAC name of (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene (CID 138659662) is (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene.
What is the SMILES notation for (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene?
The canonical SMILES for (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene is C/C=C(\C=C(/C)SC)SC.
What is the InChIKey of (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene?
The InChIKey is XXNWNFBPNRUVEX-ZCOYIIAOSA-N. The full InChI is InChI=1S/C8H14S2/c1-5-8(10-4)6-7(2)9-3/h5-6H,1-4H3/b7-6+,8-5+.
What are the key properties of (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene?
(2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene has a molecular weight of 174.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4-bis(methylsulfanyl)hexa-2,4-diene is sourced from PubChem (CID 138659662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).