1-methylsulfonylsulfanylbutane

C5H12O2S2 — CID 5122877

IUPAC1-methylsulfonylsulfanylbutane
SMILESCCCCSS(C)(=O)=O
InChIInChI=1S/C5H12O2S2/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3
InChIKeyXNXYUWGNEFXGJI-UHFFFAOYSA-N
MW168.28 g/mol
LogP1.48
Rot. Bonds4

About 1-methylsulfonylsulfanylbutane

1-methylsulfonylsulfanylbutane (PubChem CID 5122877) has the molecular formula C5H12O2S2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-methylsulfonylsulfanylbutane.

Molecular Properties

Compound Name1-methylsulfonylsulfanylbutane
PubChem CID5122877
Molecular FormulaC5H12O2S2
Molecular Weight168.28 g/mol
Exact Mass168.03
IUPAC Name1-methylsulfonylsulfanylbutane
SMILESCCCCSS(C)(=O)=O
InChIInChI=1S/C5H12O2S2/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3
InChIKeyXNXYUWGNEFXGJI-UHFFFAOYSA-N
XLogP1.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methylsulfonylsulfanylbutane 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 1-methylsulfonylsulfanylbutane?
The IUPAC name of 1-methylsulfonylsulfanylbutane (CID 5122877) is 1-methylsulfonylsulfanylbutane.
What is the SMILES notation for 1-methylsulfonylsulfanylbutane?
The canonical SMILES for 1-methylsulfonylsulfanylbutane is CCCCSS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylsulfanylbutane?
The InChIKey is XNXYUWGNEFXGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S2/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3.
What are the key properties of 1-methylsulfonylsulfanylbutane?
1-methylsulfonylsulfanylbutane has a molecular weight of 168.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylsulfanylbutane is sourced from PubChem (CID 5122877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).