2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde

C11H16S — CID 142672744

IUPAC2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde
SMILESCC1=CCC2CC1(C=S)C2(C)C
InChIInChI=1S/C11H16S/c1-8-4-5-9-6-11(8,7-12)10(9,2)3/h4,7,9H,5-6H2,1-3H3
InChIKeySUGSPUTUGUPXOZ-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.37
Rot. Bonds1

About 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde (PubChem CID 142672744) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde.

Molecular Properties

Compound Name2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde
PubChem CID142672744
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde
SMILESCC1=CCC2CC1(C=S)C2(C)C
InChIInChI=1S/C11H16S/c1-8-4-5-9-6-11(8,7-12)10(9,2)3/h4,7,9H,5-6H2,1-3H3
InChIKeySUGSPUTUGUPXOZ-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde?
The IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde (CID 142672744) is 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde.
What is the SMILES notation for 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde?
The canonical SMILES for 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde is CC1=CCC2CC1(C=S)C2(C)C.
What is the InChIKey of 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde?
The InChIKey is SUGSPUTUGUPXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-8-4-5-9-6-11(8,7-12)10(9,2)3/h4,7,9H,5-6H2,1-3H3.
What are the key properties of 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde?
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde has a molecular weight of 180.32 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde is sourced from PubChem (CID 142672744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).