2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane

C13H18S2 — CID 88721948

IUPAC2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane
SMILESCC1(C)C2C=C=CC1(C1SCCCS1)C2
InChIInChI=1S/C13H18S2/c1-12(2)10-5-3-6-13(12,9-10)11-14-7-4-8-15-11/h5-6,10-11H,4,7-9H2,1-2H3
InChIKeyWLPRIWLGSCHMQI-UHFFFAOYSA-N
MW238.42 g/mol
LogP3.94
Rot. Bonds1

About 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane

2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane (PubChem CID 88721948) has the molecular formula C13H18S2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane
PubChem CID88721948
Molecular FormulaC13H18S2
Molecular Weight238.42 g/mol
Exact Mass238.08
IUPAC Name2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane
SMILESCC1(C)C2C=C=CC1(C1SCCCS1)C2
InChIInChI=1S/C13H18S2/c1-12(2)10-5-3-6-13(12,9-10)11-14-7-4-8-15-11/h5-6,10-11H,4,7-9H2,1-2H3
InChIKeyWLPRIWLGSCHMQI-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane?
The IUPAC name of 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane (CID 88721948) is 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane.
What is the SMILES notation for 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane?
The canonical SMILES for 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane is CC1(C)C2C=C=CC1(C1SCCCS1)C2.
What is the InChIKey of 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane?
The InChIKey is WLPRIWLGSCHMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S2/c1-12(2)10-5-3-6-13(12,9-10)11-14-7-4-8-15-11/h5-6,10-11H,4,7-9H2,1-2H3.
What are the key properties of 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane?
2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane has a molecular weight of 238.42 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-1-bicyclo[3.1.1]hepta-2,3-dienyl)-1,3-dithiane is sourced from PubChem (CID 88721948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).