3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene

C12H22OS2 — CID 57235135

IUPAC3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene
SMILESC=CC(COCC(C=C)SCC)SCC
InChIInChI=1S/C12H22OS2/c1-5-11(14-7-3)9-13-10-12(6-2)15-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyWTLWKXVXZJEQBW-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.62
Rot. Bonds10

About 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene

3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene (PubChem CID 57235135) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene.

Molecular Properties

Compound Name3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene
PubChem CID57235135
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene
SMILESC=CC(COCC(C=C)SCC)SCC
InChIInChI=1S/C12H22OS2/c1-5-11(14-7-3)9-13-10-12(6-2)15-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyWTLWKXVXZJEQBW-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene?
The IUPAC name of 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene (CID 57235135) is 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene.
What is the SMILES notation for 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene?
The canonical SMILES for 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene is C=CC(COCC(C=C)SCC)SCC.
What is the InChIKey of 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene?
The InChIKey is WTLWKXVXZJEQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS2/c1-5-11(14-7-3)9-13-10-12(6-2)15-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene?
3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene has a molecular weight of 246.44 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-(2-ethylsulfanylbut-3-enoxy)but-1-ene is sourced from PubChem (CID 57235135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).