(2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene

C10H18S — CID 130428139

IUPAC(2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene
SMILESC/C=C\C(=C/CC)C(C)SC
InChIInChI=1S/C10H18S/c1-5-7-10(8-6-2)9(3)11-4/h5,7-9H,6H2,1-4H3/b7-5-,10-8+
InChIKeyFYJOVQMGQOJLLS-SUTBWYPISA-N
MW170.32 g/mol
LogP3.65
Rot. Bonds4

About (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene

(2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene (PubChem CID 130428139) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene
PubChem CID130428139
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene
SMILESC/C=C\C(=C/CC)C(C)SC
InChIInChI=1S/C10H18S/c1-5-7-10(8-6-2)9(3)11-4/h5,7-9H,6H2,1-4H3/b7-5-,10-8+
InChIKeyFYJOVQMGQOJLLS-SUTBWYPISA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.65
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-(1-methylsulfanylethyl)hepta-2,4-diene?
The IUPAC name of (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene (CID 130428139) is (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene.
What is the SMILES notation for (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene?
The canonical SMILES for (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene is C/C=C\C(=C/CC)C(C)SC.
What is the InChIKey of (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene?
The InChIKey is FYJOVQMGQOJLLS-SUTBWYPISA-N. The full InChI is InChI=1S/C10H18S/c1-5-7-10(8-6-2)9(3)11-4/h5,7-9H,6H2,1-4H3/b7-5-,10-8+.
What are the key properties of (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene?
(2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene has a molecular weight of 170.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-(1-methylsulfanylethyl)hepta-2,4-diene is sourced from PubChem (CID 130428139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).