1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide

C40H80O3S — CID 159188433

IUPAC1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1(C(C)(C)C)CCCCC1.CC(C)(C)C1(C(C)(C)C)CCOCC1.CC(C)(C)C1(C(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C14H28.C13H26O2S.C13H26O/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-14;1-11(2,3)13(12(4,5)6)7-9-16(14,15)10-8-13;1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-11H2,1-6H3;7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyKNTYQOXGYWXZFJ-UHFFFAOYSA-N
MW641.14 g/mol
LogP12.18
Rot. Bonds

About 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide

1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide (PubChem CID 159188433) has the molecular formula C40H80O3S and a molecular weight of 641.14 g/mol. Its IUPAC name is 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide.

Molecular Properties

Compound Name1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide
PubChem CID159188433
Molecular FormulaC40H80O3S
Molecular Weight641.14 g/mol
Exact Mass640.58
IUPAC Name1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide
SMILESCC(C)(C)C1(C(C)(C)C)CCCCC1.CC(C)(C)C1(C(C)(C)C)CCOCC1.CC(C)(C)C1(C(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C14H28.C13H26O2S.C13H26O/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-14;1-11(2,3)13(12(4,5)6)7-9-16(14,15)10-8-13;1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-11H2,1-6H3;7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyKNTYQOXGYWXZFJ-UHFFFAOYSA-N
XLogP12.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.14
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

4-(3-Methyldecan-3-ylsulfonyl)oxane
CID 139543677
4-Tert-butyloxane;4-tert-butylthiane 1,1-dioxide
CID 157062529
Methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 159611892
1-Methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 159941079

Frequently Asked Questions

What is the IUPAC name of 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide?
The IUPAC name of 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide (CID 159188433) is 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide.
What is the SMILES notation for 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide?
The canonical SMILES for 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide is CC(C)(C)C1(C(C)(C)C)CCCCC1.CC(C)(C)C1(C(C)(C)C)CCOCC1.CC(C)(C)C1(C(C)(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide?
The InChIKey is KNTYQOXGYWXZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28.C13H26O2S.C13H26O/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-14;1-11(2,3)13(12(4,5)6)7-9-16(14,15)10-8-13;1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-11H2,1-6H3;7-10H2,1-6H3;7-10H2,1-6H3.
What are the key properties of 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide?
1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide has a molecular weight of 641.14 g/mol, XLogP of 12.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide is sourced from PubChem (CID 159188433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).