(3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene

C10H16OS — CID 166777674

IUPAC(3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=C(/C=C\C(=C/C)OC)CSC
InChIInChI=1S/C10H16OS/c1-5-10(11-3)7-6-9(2)8-12-4/h5-7H,2,8H2,1,3-4H3/b7-6-,10-5+
InChIKeyLDVXPSKHYUZEQY-JQEGGOPCSA-N
MW184.30 g/mol
LogP3.01
Rot. Bonds5

About (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene

(3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene (PubChem CID 166777674) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene
PubChem CID166777674
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name(3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=C(/C=C\C(=C/C)OC)CSC
InChIInChI=1S/C10H16OS/c1-5-10(11-3)7-6-9(2)8-12-4/h5-7H,2,8H2,1,3-4H3/b7-6-,10-5+
InChIKeyLDVXPSKHYUZEQY-JQEGGOPCSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene (CID 166777674) is (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene is C=C(/C=C\C(=C/C)OC)CSC.
What is the InChIKey of (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene?
The InChIKey is LDVXPSKHYUZEQY-JQEGGOPCSA-N. The full InChI is InChI=1S/C10H16OS/c1-5-10(11-3)7-6-9(2)8-12-4/h5-7H,2,8H2,1,3-4H3/b7-6-,10-5+.
What are the key properties of (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene?
(3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene has a molecular weight of 184.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene is sourced from PubChem (CID 166777674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).