4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide

C14H26O2S — CID 59711735

IUPAC4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide
SMILESCC(C)(C)C1=C(C(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C14H26O2S/c1-13(2,3)11-7-9-17(15,16)10-8-12(11)14(4,5)6/h7-10H2,1-6H3
InChIKeyZJOTWTGIHBOSAZ-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.58
Rot. Bonds

About 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide

4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide (PubChem CID 59711735) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide.

Molecular Properties

Compound Name4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide
PubChem CID59711735
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide
SMILESCC(C)(C)C1=C(C(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C14H26O2S/c1-13(2,3)11-7-9-17(15,16)10-8-12(11)14(4,5)6/h7-10H2,1-6H3
InChIKeyZJOTWTGIHBOSAZ-UHFFFAOYSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide?
The IUPAC name of 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide (CID 59711735) is 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide.
What is the SMILES notation for 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide?
The canonical SMILES for 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide is CC(C)(C)C1=C(C(C)(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide?
The InChIKey is ZJOTWTGIHBOSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-13(2,3)11-7-9-17(15,16)10-8-12(11)14(4,5)6/h7-10H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide?
4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide has a molecular weight of 258.43 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2,3,6,7-tetrahydrothiepine 1,1-dioxide is sourced from PubChem (CID 59711735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).