(Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne

C11H18O2S — CID 134878544

IUPAC(Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne
SMILESCCOC(C#C/C=C\SCC)OCC
InChIInChI=1S/C11H18O2S/c1-4-12-11(13-5-2)9-7-8-10-14-6-3/h8,10-11H,4-6H2,1-3H3/b10-8-
InChIKeyGBZFXBXHBZMTLD-NTMALXAHSA-N
MW214.33 g/mol
LogP2.66
Rot. Bonds6

About (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne

(Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne (PubChem CID 134878544) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne.

Molecular Properties

Compound Name(Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne
PubChem CID134878544
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name(Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne
SMILESCCOC(C#C/C=C\SCC)OCC
InChIInChI=1S/C11H18O2S/c1-4-12-11(13-5-2)9-7-8-10-14-6-3/h8,10-11H,4-6H2,1-3H3/b10-8-
InChIKeyGBZFXBXHBZMTLD-NTMALXAHSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne?
The IUPAC name of (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne (CID 134878544) is (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne.
What is the SMILES notation for (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne?
The canonical SMILES for (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne is CCOC(C#C/C=C\SCC)OCC.
What is the InChIKey of (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne?
The InChIKey is GBZFXBXHBZMTLD-NTMALXAHSA-N. The full InChI is InChI=1S/C11H18O2S/c1-4-12-11(13-5-2)9-7-8-10-14-6-3/h8,10-11H,4-6H2,1-3H3/b10-8-.
What are the key properties of (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne?
(Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne has a molecular weight of 214.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne is sourced from PubChem (CID 134878544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).