4-(2-hydroxyethylsulfanyl)but-2-en-1-ol

C6H12O2S — CID 56981627

IUPAC4-(2-hydroxyethylsulfanyl)but-2-en-1-ol
SMILESOCC=CCSCCO
InChIInChI=1S/C6H12O2S/c7-3-1-2-5-9-6-4-8/h1-2,7-8H,3-6H2
InChIKeyDIQNCRSXSVCULK-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.26
Rot. Bonds5

About 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol

4-(2-hydroxyethylsulfanyl)but-2-en-1-ol (PubChem CID 56981627) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)but-2-en-1-ol
PubChem CID56981627
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name4-(2-hydroxyethylsulfanyl)but-2-en-1-ol
SMILESOCC=CCSCCO
InChIInChI=1S/C6H12O2S/c7-3-1-2-5-9-6-4-8/h1-2,7-8H,3-6H2
InChIKeyDIQNCRSXSVCULK-UHFFFAOYSA-N
XLogP0.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-hydroxyethylsulfanyl)but-2-en-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

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol (CID 56981627) is 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol is OCC=CCSCCO.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol?
The InChIKey is DIQNCRSXSVCULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c7-3-1-2-5-9-6-4-8/h1-2,7-8H,3-6H2.
What are the key properties of 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol?
4-(2-hydroxyethylsulfanyl)but-2-en-1-ol has a molecular weight of 148.23 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)but-2-en-1-ol is sourced from PubChem (CID 56981627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).