3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene

C11H18S — CID 178015797

IUPAC3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene
SMILESCCC1=CC2CC(C1)C(C)(C)S2
InChIInChI=1S/C11H18S/c1-4-8-5-9-7-10(6-8)12-11(9,2)3/h6,9-10H,4-5,7H2,1-3H3
InChIKeyJHKGPXSHQFWMOK-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.63
Rot. Bonds1

About 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene

3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene (PubChem CID 178015797) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene.

Molecular Properties

Compound Name3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene
PubChem CID178015797
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene
SMILESCCC1=CC2CC(C1)C(C)(C)S2
InChIInChI=1S/C11H18S/c1-4-8-5-9-7-10(6-8)12-11(9,2)3/h6,9-10H,4-5,7H2,1-3H3
InChIKeyJHKGPXSHQFWMOK-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 110922
2-Methyl-2-(4-methylcyclohex-3-en-1-yl)thiirane
CID 20270579
6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
4,8,8-Trimethyl-7-thiabicyclo[4.2.0]oct-4-ene
CID 86155634
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
3-Propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429918
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429920
5-Heptan-3-yl-2,3-dihydrothiophene
CID 100984300

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene?
The IUPAC name of 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene (CID 178015797) is 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene.
What is the SMILES notation for 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene?
The canonical SMILES for 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene is CCC1=CC2CC(C1)C(C)(C)S2.
What is the InChIKey of 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene?
The InChIKey is JHKGPXSHQFWMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-4-8-5-9-7-10(6-8)12-11(9,2)3/h6,9-10H,4-5,7H2,1-3H3.
What are the key properties of 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene?
3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene has a molecular weight of 182.33 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7,7-dimethyl-6-thiabicyclo[3.2.1]oct-3-ene is sourced from PubChem (CID 178015797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).