1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane

C17H32S2 — CID 15307557

IUPAC1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane
SMILESCC(C)(C)C12SC(C(C)(C)C)(S1)C(C)(C)CC2(C)C
InChIInChI=1S/C17H32S2/c1-12(2,3)16-14(7,8)11-15(9,10)17(18-16,19-16)13(4,5)6/h11H2,1-10H3
InChIKeyOMYWFACDAIMWDP-UHFFFAOYSA-N
MW300.58 g/mol
LogP6.41
Rot. Bonds

About 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane

1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane (PubChem CID 15307557) has the molecular formula C17H32S2 and a molecular weight of 300.58 g/mol. Its IUPAC name is 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane
PubChem CID15307557
Molecular FormulaC17H32S2
Molecular Weight300.58 g/mol
Exact Mass300.19
IUPAC Name1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane
SMILESCC(C)(C)C12SC(C(C)(C)C)(S1)C(C)(C)CC2(C)C
InChIInChI=1S/C17H32S2/c1-12(2,3)16-14(7,8)11-15(9,10)17(18-16,19-16)13(4,5)6/h11H2,1-10H3
InChIKeyOMYWFACDAIMWDP-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.58
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 12600021
1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane
CID 163948572
3-(2-tert-butyl-3,3-dimethylbutyl)-1,1,2,2,4,4,5,5-octamethylcyclohexane
CID 162285091
3-tert-butyl-3-methylthietane
CID 58524143
4-tert-butyl-1,2,2-trimethylbicyclo[2.2.0]hexane
CID 162524647
1-tert-butyl-1,2,2-trimethylcyclopropane;2,2-dimethylpropane;1,1,2,2-tetramethylcyclopropane;1,2-xylene
CID 157138301
2-tert-butyl-1,1,2-trimethyl-3-propan-2-ylcyclobutane
CID 123668668
1-(1-tert-butyl-2,2-dimethylcyclopropyl)-N-methylmethanamine
CID 83695371
(4S)-4-tert-butyl-1,1,2,2,3,4-hexamethylcyclopentane;ethane
CID 162284254
1,3-ditert-butyl-2-fluoro-2-methylbicyclo[1.1.1]pentane
CID 164958801
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)propan-2-amine
CID 170276132
1,1,2-trimethyl-2-(3-methylpentan-3-yl)cyclopropane
CID 142046748

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane?
The IUPAC name of 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane (CID 15307557) is 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane.
What is the SMILES notation for 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane?
The canonical SMILES for 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane is CC(C)(C)C12SC(C(C)(C)C)(S1)C(C)(C)CC2(C)C.
What is the InChIKey of 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane?
The InChIKey is OMYWFACDAIMWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32S2/c1-12(2,3)16-14(7,8)11-15(9,10)17(18-16,19-16)13(4,5)6/h11H2,1-10H3.
What are the key properties of 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane?
1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane has a molecular weight of 300.58 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane is sourced from PubChem (CID 15307557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).