4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane

C11H21S2+ — CID 138975880

IUPAC4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane
SMILESCS[S+]1C2CC(CCC2C)C1(C)C
InChIInChI=1S/C11H21S2/c1-8-5-6-9-7-10(8)13(12-4)11(9,2)3/h8-10H,5-7H2,1-4H3/q+1
InChIKeyGLPUZNAFBDTWMX-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.48
Rot. Bonds1

About 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane

4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane (PubChem CID 138975880) has the molecular formula C11H21S2+ and a molecular weight of 217.42 g/mol. Its IUPAC name is 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane
PubChem CID138975880
Molecular FormulaC11H21S2+
Molecular Weight217.42 g/mol
Exact Mass217.11
IUPAC Name4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane
SMILESCS[S+]1C2CC(CCC2C)C1(C)C
InChIInChI=1S/C11H21S2/c1-8-5-6-9-7-10(8)13(12-4)11(9,2)3/h8-10H,5-7H2,1-4H3/q+1
InChIKeyGLPUZNAFBDTWMX-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,8-Epithio-cis-p-menthane, (+-)-
CID 109332
(1R,4R,5R)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane
CID 45275886
9-Methyl-6-propan-2-yl-1,4-dithiaspiro[4.5]decane
CID 12794267
p-Menth-3-yl methyl sulphide
CID 12326071
Menthenesulfide
CID 129640033
(1S,4S,5S)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane
CID 56924133
(1R,4R)-4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane
CID 171058201
(6s,9r)-6-(1-Methylethyl)-9methyl-1,4-dithiaspiro[4,5]decane
CID 11107170
(1S,2S,4R)-4-methyl-2-methylsulfanyl-1-propan-2-ylcyclohexane
CID 12326074
(1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane
CID 15396336
(6R,9S)-9-methyl-6-propan-2-yl-1,4-dithiaspiro[4.5]decane
CID 101998925
(4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane
CID 102522507

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane?
The IUPAC name of 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane (CID 138975880) is 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane.
What is the SMILES notation for 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane?
The canonical SMILES for 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane is CS[S+]1C2CC(CCC2C)C1(C)C.
What is the InChIKey of 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane?
The InChIKey is GLPUZNAFBDTWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21S2/c1-8-5-6-9-7-10(8)13(12-4)11(9,2)3/h8-10H,5-7H2,1-4H3/q+1.
What are the key properties of 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane?
4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane has a molecular weight of 217.42 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane is sourced from PubChem (CID 138975880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).