(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol

C8H14OS2 — CID 14339837

IUPAC(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
SMILESC=CCS/C(=C/C(C)O)SC
InChIInChI=1S/C8H14OS2/c1-4-5-11-8(10-3)6-7(2)9/h4,6-7,9H,1,5H2,2-3H3/b8-6+
InChIKeyYRZPWVGASJDUFD-SOFGYWHQSA-N
MW190.33 g/mol
LogP2.49
Rot. Bonds5

About (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol

(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol (PubChem CID 14339837) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
PubChem CID14339837
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
SMILESC=CCS/C(=C/C(C)O)SC
InChIInChI=1S/C8H14OS2/c1-4-5-11-8(10-3)6-7(2)9/h4,6-7,9H,1,5H2,2-3H3/b8-6+
InChIKeyYRZPWVGASJDUFD-SOFGYWHQSA-N
XLogP2.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol?
The IUPAC name of (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol (CID 14339837) is (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol?
The canonical SMILES for (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol is C=CCS/C(=C/C(C)O)SC.
What is the InChIKey of (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol?
The InChIKey is YRZPWVGASJDUFD-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H14OS2/c1-4-5-11-8(10-3)6-7(2)9/h4,6-7,9H,1,5H2,2-3H3/b8-6+.
What are the key properties of (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol?
(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol has a molecular weight of 190.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol is sourced from PubChem (CID 14339837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).