(4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate

C7H16O6S3 — CID 14634095

IUPAC(4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate
SMILESCSCCC(COS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C7H16O6S3/c1-14-5-4-7(13-16(3,10)11)6-12-15(2,8)9/h7H,4-6H2,1-3H3
InChIKeyNZEMBDJGUHLZKI-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.06
Rot. Bonds8

About (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate

(4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate (PubChem CID 14634095) has the molecular formula C7H16O6S3 and a molecular weight of 292.40 g/mol. Its IUPAC name is (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate.

Molecular Properties

Compound Name(4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate
PubChem CID14634095
Molecular FormulaC7H16O6S3
Molecular Weight292.40 g/mol
Exact Mass292.01
IUPAC Name(4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate
SMILESCSCCC(COS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C7H16O6S3/c1-14-5-4-7(13-16(3,10)11)6-12-15(2,8)9/h7H,4-6H2,1-3H3
InChIKeyNZEMBDJGUHLZKI-UHFFFAOYSA-N
XLogP0.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate 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-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate?
The IUPAC name of (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate (CID 14634095) is (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate.
What is the SMILES notation for (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate?
The canonical SMILES for (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate is CSCCC(COS(C)(=O)=O)OS(C)(=O)=O.
What is the InChIKey of (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate?
The InChIKey is NZEMBDJGUHLZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S3/c1-14-5-4-7(13-16(3,10)11)6-12-15(2,8)9/h7H,4-6H2,1-3H3.
What are the key properties of (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate?
(4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 0.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanyl-2-methylsulfonyloxybutyl) methanesulfonate is sourced from PubChem (CID 14634095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).