3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane

C10H18S — CID 163075061

IUPAC3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane
SMILESCC1CC2CCC1SC2(C)C
InChIInChI=1S/C10H18S/c1-7-6-8-4-5-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3
InChIKeyTVPJGSSHSKSSQV-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.32
Rot. Bonds

About 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane

3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane (PubChem CID 163075061) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane
PubChem CID163075061
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane
SMILESCC1CC2CCC1SC2(C)C
InChIInChI=1S/C10H18S/c1-7-6-8-4-5-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3
InChIKeyTVPJGSSHSKSSQV-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3,3-Trimethyl-2-thiabicyclo[2.2.2]octane
CID 110698
4-Cyclohexylthiane
CID 543539
3-Cyclohexylthiane
CID 568197
5-Methylperhydrothiaxanthene
CID 614151
4-Methyl-1-thiade ca lin
CID 12396273
9-Ethylperhydrothioxanthene
CID 12574117
1-Methyl-2 thiaadamantane
CID 74407407
(+)-1,5,5-Trimethyl-2-thiabicyclo[2.2.2]octane
CID 86846
4-Methyl-2-thiaadamantane
CID 6427691
4,8-Diethyl-2-thiaadamantane
CID 6428491
4,8-Dimethyl-2-thiaadamantane
CID 6428493
4,8-Dipropyl-2-thiaadamantane
CID 6428494

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane?
The IUPAC name of 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane (CID 163075061) is 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane.
What is the SMILES notation for 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane?
The canonical SMILES for 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane is CC1CC2CCC1SC2(C)C.
What is the InChIKey of 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane?
The InChIKey is TVPJGSSHSKSSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-7-6-8-4-5-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane?
3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane has a molecular weight of 170.32 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-2-thiabicyclo[2.2.2]octane is sourced from PubChem (CID 163075061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).