4,4-ditert-butylthiane 1,1-dioxide

C13H26O2S — CID 21030996

IUPAC4,4-ditert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1(C(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C13H26O2S/c1-11(2,3)13(12(4,5)6)7-9-16(14,15)10-8-13/h7-10H2,1-6H3
InChIKeyLCZBGJPQSZTFDV-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.27
Rot. Bonds

About 4,4-ditert-butylthiane 1,1-dioxide

4,4-ditert-butylthiane 1,1-dioxide (PubChem CID 21030996) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 4,4-ditert-butylthiane 1,1-dioxide.

Molecular Properties

Compound Name4,4-ditert-butylthiane 1,1-dioxide
PubChem CID21030996
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name4,4-ditert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1(C(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C13H26O2S/c1-11(2,3)13(12(4,5)6)7-9-16(14,15)10-8-13/h7-10H2,1-6H3
InChIKeyLCZBGJPQSZTFDV-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4-ditert-butylthiane 1,1-dioxide 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 4,4-ditert-butylthiane 1,1-dioxide?
The IUPAC name of 4,4-ditert-butylthiane 1,1-dioxide (CID 21030996) is 4,4-ditert-butylthiane 1,1-dioxide.
What is the SMILES notation for 4,4-ditert-butylthiane 1,1-dioxide?
The canonical SMILES for 4,4-ditert-butylthiane 1,1-dioxide is CC(C)(C)C1(C(C)(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of 4,4-ditert-butylthiane 1,1-dioxide?
The InChIKey is LCZBGJPQSZTFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-11(2,3)13(12(4,5)6)7-9-16(14,15)10-8-13/h7-10H2,1-6H3.
What are the key properties of 4,4-ditert-butylthiane 1,1-dioxide?
4,4-ditert-butylthiane 1,1-dioxide has a molecular weight of 246.42 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-ditert-butylthiane 1,1-dioxide is sourced from PubChem (CID 21030996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).