4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol

C8H14OS2 — CID 91112274

IUPAC4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol
SMILESSCCC=COC=CCCS
InChIInChI=1S/C8H14OS2/c10-7-3-1-5-9-6-2-4-8-11/h1-2,5-6,10-11H,3-4,7-8H2
InChIKeyVDLKXSXSVNUDIH-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.67
Rot. Bonds6

About 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol

4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol (PubChem CID 91112274) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol
PubChem CID91112274
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol
SMILESSCCC=COC=CCCS
InChIInChI=1S/C8H14OS2/c10-7-3-1-5-9-6-2-4-8-11/h1-2,5-6,10-11H,3-4,7-8H2
InChIKeyVDLKXSXSVNUDIH-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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol?
The IUPAC name of 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol (CID 91112274) is 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol is SCCC=COC=CCCS.
What is the InChIKey of 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol?
The InChIKey is VDLKXSXSVNUDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c10-7-3-1-5-9-6-2-4-8-11/h1-2,5-6,10-11H,3-4,7-8H2.
What are the key properties of 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol?
4-(4-sulfanylbut-1-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 4-(4-sulfanylbut-1-enoxy)but-3-ene-1-thiol is sourced from PubChem (CID 91112274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).