(E)-5-methylsulfanylpent-2-en-4-yn-1-ol

C6H8OS — CID 5364233

IUPAC(E)-5-methylsulfanylpent-2-en-4-yn-1-ol
SMILESCSC#C/C=C/CO
InChIInChI=1S/C6H8OS/c1-8-6-4-2-3-5-7/h2-3,7H,5H2,1H3/b3-2+
InChIKeyKXUNCJIYKUEQQK-NSCUHMNNSA-N
MW128.20 g/mol
LogP0.86
Rot. Bonds1

About (E)-5-methylsulfanylpent-2-en-4-yn-1-ol

(E)-5-methylsulfanylpent-2-en-4-yn-1-ol (PubChem CID 5364233) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is (E)-5-methylsulfanylpent-2-en-4-yn-1-ol.

Molecular Properties

Compound Name(E)-5-methylsulfanylpent-2-en-4-yn-1-ol
PubChem CID5364233
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name(E)-5-methylsulfanylpent-2-en-4-yn-1-ol
SMILESCSC#C/C=C/CO
InChIInChI=1S/C6H8OS/c1-8-6-4-2-3-5-7/h2-3,7H,5H2,1H3/b3-2+
InChIKeyKXUNCJIYKUEQQK-NSCUHMNNSA-N
XLogP0.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-methylsulfanylpent-2-en-4-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hexen-4-yn-1-ol
CID 556836
2-Hexen-4-yn-1-ol, (E)-
CID 5367522
(E)-3-methylsulfanylprop-2-en-1-ol
CID 13023534
(Z)-3-methylsulfanylprop-2-en-1-ol
CID 13023535
(E)-1-methylsulfanylbut-2-en-1-ol
CID 21014885
4-Methylsulfanylbut-2-en-1-ol
CID 54225570
1-Sulfanylbut-2-en-1-ol
CID 57296839
2-Propen-1-ol, 3-(methylthio)-, (E)-
CID 71331946
4-(Ethylsulfanyl)but-2-en-1-ol
CID 88591349
(2Z)-2-methylsulfanylpenta-2,4-dien-1-ol
CID 89416206
(Z)-2-prop-2-enylsulfanylbut-2-en-1-ol
CID 89419022
4-Ethylsulfanylbut-2-en-1-ol
CID 124027625

Frequently Asked Questions

What is the IUPAC name of (E)-5-methylsulfanylpent-2-en-4-yn-1-ol?
The IUPAC name of (E)-5-methylsulfanylpent-2-en-4-yn-1-ol (CID 5364233) is (E)-5-methylsulfanylpent-2-en-4-yn-1-ol.
What is the SMILES notation for (E)-5-methylsulfanylpent-2-en-4-yn-1-ol?
The canonical SMILES for (E)-5-methylsulfanylpent-2-en-4-yn-1-ol is CSC#C/C=C/CO.
What is the InChIKey of (E)-5-methylsulfanylpent-2-en-4-yn-1-ol?
The InChIKey is KXUNCJIYKUEQQK-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8OS/c1-8-6-4-2-3-5-7/h2-3,7H,5H2,1H3/b3-2+.
What are the key properties of (E)-5-methylsulfanylpent-2-en-4-yn-1-ol?
(E)-5-methylsulfanylpent-2-en-4-yn-1-ol has a molecular weight of 128.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methylsulfanylpent-2-en-4-yn-1-ol is sourced from PubChem (CID 5364233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).