7-(methylsulfanylmethoxy)hept-3-ene

C9H18OS — CID 123999516

IUPAC7-(methylsulfanylmethoxy)hept-3-ene
SMILESCCC=CCCCOCSC
InChIInChI=1S/C9H18OS/c1-3-4-5-6-7-8-10-9-11-2/h4-5H,3,6-9H2,1-2H3
InChIKeyWGKBYNODCYODMV-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.07
Rot. Bonds7

About 7-(methylsulfanylmethoxy)hept-3-ene

7-(methylsulfanylmethoxy)hept-3-ene (PubChem CID 123999516) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 7-(methylsulfanylmethoxy)hept-3-ene.

Molecular Properties

Compound Name7-(methylsulfanylmethoxy)hept-3-ene
PubChem CID123999516
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name7-(methylsulfanylmethoxy)hept-3-ene
SMILESCCC=CCCCOCSC
InChIInChI=1S/C9H18OS/c1-3-4-5-6-7-8-10-9-11-2/h4-5H,3,6-9H2,1-2H3
InChIKeyWGKBYNODCYODMV-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Heptene, 7-ethoxy-
CID 5367613
2-[[(E)-hex-4-enoxy]methyl]thiirane
CID 134880989
(Z)-6-(((Z)-hex-4-en-1-yl)oxy)hex-2-ene
CID 165413207
(E)-6-[(E)-hex-4-enoxy]hex-2-ene
CID 12466005
(E)-7-methoxyhept-3-ene
CID 12593438
(E)-1-methoxyoct-4-ene
CID 15064068
(E)-6-ethoxyhex-2-ene
CID 19702066
(4E)-8-methoxyocta-1,4-diene
CID 20223810
6-Ethoxyhex-2-ene-1-thiol
CID 53677446
8-Methoxyocta-1,4-diene
CID 53962162
6-Hex-4-enoxyhex-2-ene
CID 57272200
(Z)-1-methoxynon-4-ene
CID 59123720

Frequently Asked Questions

What is the IUPAC name of 7-(methylsulfanylmethoxy)hept-3-ene?
The IUPAC name of 7-(methylsulfanylmethoxy)hept-3-ene (CID 123999516) is 7-(methylsulfanylmethoxy)hept-3-ene.
What is the SMILES notation for 7-(methylsulfanylmethoxy)hept-3-ene?
The canonical SMILES for 7-(methylsulfanylmethoxy)hept-3-ene is CCC=CCCCOCSC.
What is the InChIKey of 7-(methylsulfanylmethoxy)hept-3-ene?
The InChIKey is WGKBYNODCYODMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-4-5-6-7-8-10-9-11-2/h4-5H,3,6-9H2,1-2H3.
What are the key properties of 7-(methylsulfanylmethoxy)hept-3-ene?
7-(methylsulfanylmethoxy)hept-3-ene has a molecular weight of 174.31 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylsulfanylmethoxy)hept-3-ene is sourced from PubChem (CID 123999516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).