[(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane

C13H26O2S — CID 163276405

IUPAC[(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane
SMILESC=CC(/C=C\C)CCCS(C)(OC)OCC
InChIInChI=1S/C13H26O2S/c1-6-10-13(7-2)11-9-12-16(5,14-4)15-8-3/h6-7,10,13H,2,8-9,11-12H2,1,3-5H3/b10-6-
InChIKeyBPHCYABAFVSGCF-POHAHGRESA-N
MW246.42 g/mol
LogP4.09
Rot. Bonds9

About [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane

[(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane (PubChem CID 163276405) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane.

Molecular Properties

Compound Name[(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane
PubChem CID163276405
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name[(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane
SMILESC=CC(/C=C\C)CCCS(C)(OC)OCC
InChIInChI=1S/C13H26O2S/c1-6-10-13(7-2)11-9-12-16(5,14-4)15-8-3/h6-7,10,13H,2,8-9,11-12H2,1,3-5H3/b10-6-
InChIKeyBPHCYABAFVSGCF-POHAHGRESA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethoxy-2,3,4-trimethyl-1lambda4-thiacyclohepta-5,7-diene
CID 123980832
2-Cyclohex-3-en-1-ylethyl-ethoxy-methylsulfanium
CID 142911511
Ethane;4-ethenylhex-5-enyl-ethoxy-methoxy-methyl-lambda4-sulfane
CID 163276255
3-Methyl-5-methylsulfanylcyclopentene;sulfanyloxymethane
CID 168177421
4-Ethenylhex-5-enyl-ethoxy-methoxy-methyl-lambda4-sulfane
CID 163276256

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane?
The IUPAC name of [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane (CID 163276405) is [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane.
What is the SMILES notation for [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane?
The canonical SMILES for [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane is C=CC(/C=C\C)CCCS(C)(OC)OCC.
What is the InChIKey of [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane?
The InChIKey is BPHCYABAFVSGCF-POHAHGRESA-N. The full InChI is InChI=1S/C13H26O2S/c1-6-10-13(7-2)11-9-12-16(5,14-4)15-8-3/h6-7,10,13H,2,8-9,11-12H2,1,3-5H3/b10-6-.
What are the key properties of [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane?
[(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane has a molecular weight of 246.42 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-λ4-sulfane is sourced from PubChem (CID 163276405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).