1-(2-ethylsulfanylethoxy)penta-1,4-diene

C9H16OS — CID 59029811

IUPAC1-(2-ethylsulfanylethoxy)penta-1,4-diene
SMILESC=CCC=COCCSCC
InChIInChI=1S/C9H16OS/c1-3-5-6-7-10-8-9-11-4-2/h3,6-7H,1,4-5,8-9H2,2H3
InChIKeyWGKINPKCHBUWPF-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.85
Rot. Bonds7

About 1-(2-ethylsulfanylethoxy)penta-1,4-diene

1-(2-ethylsulfanylethoxy)penta-1,4-diene (PubChem CID 59029811) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethoxy)penta-1,4-diene.

Molecular Properties

Compound Name1-(2-ethylsulfanylethoxy)penta-1,4-diene
PubChem CID59029811
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name1-(2-ethylsulfanylethoxy)penta-1,4-diene
SMILESC=CCC=COCCSCC
InChIInChI=1S/C9H16OS/c1-3-5-6-7-10-8-9-11-4-2/h3,6-7H,1,4-5,8-9H2,2H3
InChIKeyWGKINPKCHBUWPF-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Butylsulfanyl-5-methoxypent-1-ene
CID 15262048
2,3-Dihydrofuranyl ethyl sulfide
CID 129671338
Ethoxyvinylthiirane
CID 129793083
2,3,5,6-Tetrahydro-1,4-oxathiocine
CID 129879427
2-tert-butylsulfanyl-3,4-dihydro-2H-pyran
CID 14112549
3-Ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene
CID 57235135
1-(2-Ethylsulfanylethoxy)penta-1,4-diene;rutherfordium
CID 59029810
3-Penta-1,4-dienoxypropane-1-thiolate;rutherfordium
CID 59029816
3-Methyl-2-propylsulfanyl-2,3-dihydrofuran
CID 68273629
4-Ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene
CID 87899820
3-Methylsulfanyl-1-propoxyprop-1-ene
CID 123221448
3-Methylsulfanyl-2,3-dihydrofuran
CID 123921746

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethoxy)penta-1,4-diene?
The IUPAC name of 1-(2-ethylsulfanylethoxy)penta-1,4-diene (CID 59029811) is 1-(2-ethylsulfanylethoxy)penta-1,4-diene.
What is the SMILES notation for 1-(2-ethylsulfanylethoxy)penta-1,4-diene?
The canonical SMILES for 1-(2-ethylsulfanylethoxy)penta-1,4-diene is C=CCC=COCCSCC.
What is the InChIKey of 1-(2-ethylsulfanylethoxy)penta-1,4-diene?
The InChIKey is WGKINPKCHBUWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-6-7-10-8-9-11-4-2/h3,6-7H,1,4-5,8-9H2,2H3.
What are the key properties of 1-(2-ethylsulfanylethoxy)penta-1,4-diene?
1-(2-ethylsulfanylethoxy)penta-1,4-diene has a molecular weight of 172.29 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethoxy)penta-1,4-diene is sourced from PubChem (CID 59029811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).