(2Z,4E)-4-methylsulfanylhepta-2,4-diene

C8H14S — CID 89346881

IUPAC(2Z,4E)-4-methylsulfanylhepta-2,4-diene
SMILESC/C=C\C(=C/CC)SC
InChIInChI=1S/C8H14S/c1-4-6-8(9-3)7-5-2/h4,6-7H,5H2,1-3H3/b6-4-,8-7+
InChIKeyJRDWBBRTXJEANM-IQTBQJLQSA-N
MW142.27 g/mol
LogP3.22
Rot. Bonds3

About (2Z,4E)-4-methylsulfanylhepta-2,4-diene

(2Z,4E)-4-methylsulfanylhepta-2,4-diene (PubChem CID 89346881) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is (2Z,4E)-4-methylsulfanylhepta-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-4-methylsulfanylhepta-2,4-diene
PubChem CID89346881
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name(2Z,4E)-4-methylsulfanylhepta-2,4-diene
SMILESC/C=C\C(=C/CC)SC
InChIInChI=1S/C8H14S/c1-4-6-8(9-3)7-5-2/h4,6-7H,5H2,1-3H3/b6-4-,8-7+
InChIKeyJRDWBBRTXJEANM-IQTBQJLQSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-methylsulfanylhepta-2,4-diene?
The IUPAC name of (2Z,4E)-4-methylsulfanylhepta-2,4-diene (CID 89346881) is (2Z,4E)-4-methylsulfanylhepta-2,4-diene.
What is the SMILES notation for (2Z,4E)-4-methylsulfanylhepta-2,4-diene?
The canonical SMILES for (2Z,4E)-4-methylsulfanylhepta-2,4-diene is C/C=C\C(=C/CC)SC.
What is the InChIKey of (2Z,4E)-4-methylsulfanylhepta-2,4-diene?
The InChIKey is JRDWBBRTXJEANM-IQTBQJLQSA-N. The full InChI is InChI=1S/C8H14S/c1-4-6-8(9-3)7-5-2/h4,6-7H,5H2,1-3H3/b6-4-,8-7+.
What are the key properties of (2Z,4E)-4-methylsulfanylhepta-2,4-diene?
(2Z,4E)-4-methylsulfanylhepta-2,4-diene has a molecular weight of 142.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-methylsulfanylhepta-2,4-diene is sourced from PubChem (CID 89346881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).