3,4-ditert-butylthiane 1,1-dioxide

C13H26O2S — CID 20635137

IUPAC3,4-ditert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1CCS(=O)(=O)CC1C(C)(C)C
InChIInChI=1S/C13H26O2S/c1-12(2,3)10-7-8-16(14,15)9-11(10)13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyLDTUVHRUYMKIPN-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.13
Rot. Bonds

About 3,4-ditert-butylthiane 1,1-dioxide

3,4-ditert-butylthiane 1,1-dioxide (PubChem CID 20635137) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3,4-ditert-butylthiane 1,1-dioxide.

Molecular Properties

Compound Name3,4-ditert-butylthiane 1,1-dioxide
PubChem CID20635137
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name3,4-ditert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1CCS(=O)(=O)CC1C(C)(C)C
InChIInChI=1S/C13H26O2S/c1-12(2,3)10-7-8-16(14,15)9-11(10)13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyLDTUVHRUYMKIPN-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4-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 3,4-ditert-butylthiane 1,1-dioxide?
The IUPAC name of 3,4-ditert-butylthiane 1,1-dioxide (CID 20635137) is 3,4-ditert-butylthiane 1,1-dioxide.
What is the SMILES notation for 3,4-ditert-butylthiane 1,1-dioxide?
The canonical SMILES for 3,4-ditert-butylthiane 1,1-dioxide is CC(C)(C)C1CCS(=O)(=O)CC1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butylthiane 1,1-dioxide?
The InChIKey is LDTUVHRUYMKIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-12(2,3)10-7-8-16(14,15)9-11(10)13(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 3,4-ditert-butylthiane 1,1-dioxide?
3,4-ditert-butylthiane 1,1-dioxide has a molecular weight of 246.42 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butylthiane 1,1-dioxide is sourced from PubChem (CID 20635137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).