2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane

C13H20S2 — CID 85349142

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane
SMILESCC1(C)C2CC=C(C3SCCCS3)C1C2
InChIInChI=1S/C13H20S2/c1-13(2)9-4-5-10(11(13)8-9)12-14-6-3-7-15-12/h5,9,11-12H,3-4,6-8H2,1-2H3
InChIKeyZXTAMXKAFPQQML-UHFFFAOYSA-N
MW240.44 g/mol
LogP4.18
Rot. Bonds1

About 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane (PubChem CID 85349142) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane
PubChem CID85349142
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane
SMILESCC1(C)C2CC=C(C3SCCCS3)C1C2
InChIInChI=1S/C13H20S2/c1-13(2)9-4-5-10(11(13)8-9)12-14-6-3-7-15-12/h5,9,11-12H,3-4,6-8H2,1-2H3
InChIKeyZXTAMXKAFPQQML-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
CID 86241907
2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylsulfanyl]-2-methylsulfanylacetonitrile
CID 92005277
(1s,5s)-4,6,6-Trimethylspiro[bicyclo[3.1.1]hept-3-ene-2,2'-[1,3]dithiolane]
CID 129753267
4,6,6-Trimethylspiro[bicyclo[3.1.1]hept-3-ene-2,2'-[1,3]dithiolane] 1'-oxide
CID 129753415
2-[1-Methyl-2-(2,6,6-trimethylcyclohex-2-enyl)vinyl][1,3]dithiane
CID 5370865
2-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-1,3-dithiane
CID 10966646
CID 20467566
CID 20467566
2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,3-dithiane
CID 20467567
2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,3,5-trithiane
CID 20467570
3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
CID 59390138
3-methyl-4-[(1R,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
CID 70864682

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane (CID 85349142) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane is CC1(C)C2CC=C(C3SCCCS3)C1C2.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane?
The InChIKey is ZXTAMXKAFPQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-13(2)9-4-5-10(11(13)8-9)12-14-6-3-7-15-12/h5,9,11-12H,3-4,6-8H2,1-2H3.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane?
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane has a molecular weight of 240.44 g/mol, XLogP of 4.18, 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-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane is sourced from PubChem (CID 85349142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).