2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene

C15H26S — CID 163575781

IUPAC2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene
SMILESCCC1C2CCC(=CC(C)C1(C)CC)SC2
InChIInChI=1S/C15H26S/c1-5-14-12-7-8-13(16-10-12)9-11(3)15(14,4)6-2/h9,11-12,14H,5-8,10H2,1-4H3
InChIKeyGDIQWEQVRSNRGP-UHFFFAOYSA-N
MW238.44 g/mol
LogP5.11
Rot. Bonds2

About 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene

2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene (PubChem CID 163575781) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene.

Molecular Properties

Compound Name2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene
PubChem CID163575781
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene
SMILESCCC1C2CCC(=CC(C)C1(C)CC)SC2
InChIInChI=1S/C15H26S/c1-5-14-12-7-8-13(16-10-12)9-11(3)15(14,4)6-2/h9,11-12,14H,5-8,10H2,1-4H3
InChIKeyGDIQWEQVRSNRGP-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene?
The IUPAC name of 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene (CID 163575781) is 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene.
What is the SMILES notation for 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene?
The canonical SMILES for 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene is CCC1C2CCC(=CC(C)C1(C)CC)SC2.
What is the InChIKey of 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene?
The InChIKey is GDIQWEQVRSNRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S/c1-5-14-12-7-8-13(16-10-12)9-11(3)15(14,4)6-2/h9,11-12,14H,5-8,10H2,1-4H3.
What are the key properties of 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene?
2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene has a molecular weight of 238.44 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-3,4-dimethyl-7-thiabicyclo[4.2.2]dec-5-ene is sourced from PubChem (CID 163575781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).