2-but-2-enylsulfanylethanol

C6H12OS — CID 3019037

IUPAC2-but-2-enylsulfanylethanol
SMILESCC=CCSCCO
InChIInChI=1S/C6H12OS/c1-2-3-5-8-6-4-7/h2-3,7H,4-6H2,1H3
InChIKeyCVRGMEGHJGCFII-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.29
Rot. Bonds4

About 2-but-2-enylsulfanylethanol

2-but-2-enylsulfanylethanol (PubChem CID 3019037) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-but-2-enylsulfanylethanol.

Molecular Properties

Compound Name2-but-2-enylsulfanylethanol
PubChem CID3019037
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-but-2-enylsulfanylethanol
SMILESCC=CCSCCO
InChIInChI=1S/C6H12OS/c1-2-3-5-8-6-4-7/h2-3,7H,4-6H2,1H3
InChIKeyCVRGMEGHJGCFII-UHFFFAOYSA-N
XLogP1.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-but-2-enylsulfanylethanol 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 2-but-2-enylsulfanylethanol?
The IUPAC name of 2-but-2-enylsulfanylethanol (CID 3019037) is 2-but-2-enylsulfanylethanol.
What is the SMILES notation for 2-but-2-enylsulfanylethanol?
The canonical SMILES for 2-but-2-enylsulfanylethanol is CC=CCSCCO.
What is the InChIKey of 2-but-2-enylsulfanylethanol?
The InChIKey is CVRGMEGHJGCFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-2-3-5-8-6-4-7/h2-3,7H,4-6H2,1H3.
What are the key properties of 2-but-2-enylsulfanylethanol?
2-but-2-enylsulfanylethanol has a molecular weight of 132.23 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylsulfanylethanol is sourced from PubChem (CID 3019037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).