(1E,3Z)-1-methylsulfinylhexa-1,3,5-triene

C7H10OS — CID 102080977

IUPAC(1E,3Z)-1-methylsulfinylhexa-1,3,5-triene
SMILESC=C/C=C\C=C\S(C)=O
InChIInChI=1S/C7H10OS/c1-3-4-5-6-7-9(2)8/h3-7H,1H2,2H3/b5-4-,7-6+
InChIKeyHXEPUPPSNXLZDE-SCFJQAPRSA-N
MW142.22 g/mol
LogP1.62
Rot. Bonds3

About (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene

(1E,3Z)-1-methylsulfinylhexa-1,3,5-triene (PubChem CID 102080977) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z)-1-methylsulfinylhexa-1,3,5-triene
PubChem CID102080977
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name(1E,3Z)-1-methylsulfinylhexa-1,3,5-triene
SMILESC=C/C=C\C=C\S(C)=O
InChIInChI=1S/C7H10OS/c1-3-4-5-6-7-9(2)8/h3-7H,1H2,2H3/b5-4-,7-6+
InChIKeyHXEPUPPSNXLZDE-SCFJQAPRSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 44386442
CID 44386442
CID 44386600
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CID 6187429
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CID 9837188
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CID 53718669
CID 53718669
CID 53780167
CID 53780167
CID 71333798
CID 71333798
CID 72745654
CID 72745654
CID 154020369
CID 154020369
CID 21572856
CID 21572856
CID 129770065
CID 129770065
CID 129882045
CID 129882045

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene?
The IUPAC name of (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene (CID 102080977) is (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene.
What is the SMILES notation for (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene?
The canonical SMILES for (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene is C=C/C=C\C=C\S(C)=O.
What is the InChIKey of (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene?
The InChIKey is HXEPUPPSNXLZDE-SCFJQAPRSA-N. The full InChI is InChI=1S/C7H10OS/c1-3-4-5-6-7-9(2)8/h3-7H,1H2,2H3/b5-4-,7-6+.
What are the key properties of (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene?
(1E,3Z)-1-methylsulfinylhexa-1,3,5-triene has a molecular weight of 142.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-methylsulfinylhexa-1,3,5-triene is sourced from PubChem (CID 102080977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).