6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole

C18H28S — CID 174272746

IUPAC6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole
SMILESCCC1C=CC2C3C=CCCC3SC2C(CC)C1C
InChIInChI=1S/C18H28S/c1-4-13-10-11-16-15-8-6-7-9-17(15)19-18(16)14(5-2)12(13)3/h6,8,10-18H,4-5,7,9H2,1-3H3
InChIKeyGVWXNMNXEJDBBF-UHFFFAOYSA-N
MW276.49 g/mol
LogP5.31
Rot. Bonds2

About 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole

6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole (PubChem CID 174272746) has the molecular formula C18H28S and a molecular weight of 276.49 g/mol. Its IUPAC name is 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole.

Molecular Properties

Compound Name6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole
PubChem CID174272746
Molecular FormulaC18H28S
Molecular Weight276.49 g/mol
Exact Mass276.19
IUPAC Name6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole
SMILESCCC1C=CC2C3C=CCCC3SC2C(CC)C1C
InChIInChI=1S/C18H28S/c1-4-13-10-11-16-15-8-6-7-9-17(15)19-18(16)14(5-2)12(13)3/h6,8,10-18H,4-5,7,9H2,1-3H3
InChIKeyGVWXNMNXEJDBBF-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole with MolForge

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Related Compounds

4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 110922
(7aS,8S,10aR)-10a-methyl-8-propan-2-yl-3,5,7a,8,9,10-hexahydro-2H-azuleno[4,5-b][1,4]dithiine
CID 178269967
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
CID 134925316
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
(1R,7S)-9-methyl-13-thiatricyclo[5.4.3.01,7]tetradec-9-ene
CID 93982272
(5aE,9Z)-1,4,4a,7,8,11,11a,11b-octahydrocycloocta[b][1]benzothiole
CID 15562724
3-Heptyl-4-(oct-2-enylsulfanylmethyl)thiolane
CID 57159900
2,5a-Dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene
CID 71234804
2-Cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene
CID 71234823
1,4,4a,7,8,11,11a,11b-Octahydrocycloocta[b][1]benzothiole
CID 85954296
3-(6-Methylcyclohex-2-en-1-yl)-2,3-dihydrothiophene
CID 89017639

Frequently Asked Questions

What is the IUPAC name of 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole?
The IUPAC name of 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole (CID 174272746) is 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole.
What is the SMILES notation for 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole?
The canonical SMILES for 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole is CCC1C=CC2C3C=CCCC3SC2C(CC)C1C.
What is the InChIKey of 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole?
The InChIKey is GVWXNMNXEJDBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28S/c1-4-13-10-11-16-15-8-6-7-9-17(15)19-18(16)14(5-2)12(13)3/h6,8,10-18H,4-5,7,9H2,1-3H3.
What are the key properties of 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole?
6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole has a molecular weight of 276.49 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole is sourced from PubChem (CID 174272746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).