1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol

C8H14OS2 — CID 88789443

IUPAC1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol
SMILESC=CCC(S)OC(S)CC=C
InChIInChI=1S/C8H14OS2/c1-3-5-7(10)9-8(11)6-4-2/h3-4,7-8,10-11H,1-2,5-6H2
InChIKeyMGFNETUPNUBCIX-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.67
Rot. Bonds6

About 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol

1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol (PubChem CID 88789443) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol.

Molecular Properties

Compound Name1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol
PubChem CID88789443
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol
SMILESC=CCC(S)OC(S)CC=C
InChIInChI=1S/C8H14OS2/c1-3-5-7(10)9-8(11)6-4-2/h3-4,7-8,10-11H,1-2,5-6H2
InChIKeyMGFNETUPNUBCIX-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol?
The IUPAC name of 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol (CID 88789443) is 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol.
What is the SMILES notation for 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol?
The canonical SMILES for 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol is C=CCC(S)OC(S)CC=C.
What is the InChIKey of 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol?
The InChIKey is MGFNETUPNUBCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-3-5-7(10)9-8(11)6-4-2/h3-4,7-8,10-11H,1-2,5-6H2.
What are the key properties of 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol?
1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol has a molecular weight of 190.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-sulfanylbut-3-enoxy)but-3-ene-1-thiol is sourced from PubChem (CID 88789443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).