2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane

C10H22O2S4 — CID 163192683

IUPAC2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane
SMILESCCC(CSSCC(CC)S(C)=O)S(C)=O
InChIInChI=1S/C10H22O2S4/c1-5-9(15(3)11)7-13-14-8-10(6-2)16(4)12/h9-10H,5-8H2,1-4H3
InChIKeyMKPPGCBFNLOWSD-UHFFFAOYSA-N
MW302.55 g/mol
LogP2.68
Rot. Bonds9

About 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane

2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane (PubChem CID 163192683) has the molecular formula C10H22O2S4 and a molecular weight of 302.55 g/mol. Its IUPAC name is 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane.

Molecular Properties

Compound Name2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane
PubChem CID163192683
Molecular FormulaC10H22O2S4
Molecular Weight302.55 g/mol
Exact Mass302.05
IUPAC Name2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane
SMILESCCC(CSSCC(CC)S(C)=O)S(C)=O
InChIInChI=1S/C10H22O2S4/c1-5-9(15(3)11)7-13-14-8-10(6-2)16(4)12/h9-10H,5-8H2,1-4H3
InChIKeyMKPPGCBFNLOWSD-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane 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-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane?
The IUPAC name of 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane (CID 163192683) is 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane.
What is the SMILES notation for 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane?
The canonical SMILES for 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane is CCC(CSSCC(CC)S(C)=O)S(C)=O.
What is the InChIKey of 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane?
The InChIKey is MKPPGCBFNLOWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S4/c1-5-9(15(3)11)7-13-14-8-10(6-2)16(4)12/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane?
2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane has a molecular weight of 302.55 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-1-(2-methylsulfinylbutyldisulfanyl)butane is sourced from PubChem (CID 163192683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).