ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene

C21H30S — CID 143143936

IUPACethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene
SMILESCC.CCC1(C)CC=c2sc3c(c2=CC1)C=CC(C)(C)C=C3
InChIInChI=1S/C19H24S.C2H6/c1-5-19(4)12-7-15-14-6-10-18(2,3)11-8-16(14)20-17(15)9-13-19;1-2/h6-11H,5,12-13H2,1-4H3;1-2H3
InChIKeyGQVDNIXEKXDUNH-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.61
Rot. Bonds1

About ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene

ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene (PubChem CID 143143936) has the molecular formula C21H30S and a molecular weight of 314.54 g/mol. Its IUPAC name is ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene.

Molecular Properties

Compound Nameethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene
PubChem CID143143936
Molecular FormulaC21H30S
Molecular Weight314.54 g/mol
Exact Mass314.21
IUPAC Nameethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene
SMILESCC.CCC1(C)CC=c2sc3c(c2=CC1)C=CC(C)(C)C=C3
InChIInChI=1S/C19H24S.C2H6/c1-5-19(4)12-7-15-14-6-10-18(2,3)11-8-16(14)20-17(15)9-13-19;1-2/h6-11H,5,12-13H2,1-4H3;1-2H3
InChIKeyGQVDNIXEKXDUNH-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]
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6,6,12,12-Tetramethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2,4,7,10,13-hexaene
CID 129089719
ethane;2,2,4,4,7,7-hexamethyl-3H-cyclohepta[b]thiopyran
CID 141848438
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6-tert-butyl-2-(3-methylpentan-3-yl)-7H-cyclohepta[b]thiophene
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6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene
CID 143322112
(2E)-6,6-dimethyl-3-methylidene-2-pentylidenecyclohepta[b]thiophene;ethane
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6-Methyl-6-(2-methylbutan-2-yl)-2,3-dihydrocyclohepta[b]thiophene
CID 144692007
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CID 156477268
(3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene
CID 167274344
(3S)-3-ethenyl-3-methyl-2,5-bis[(Z)-prop-1-enyl]-4-[(E)-prop-1-enyl]-2H-thiophene
CID 169828836
3-[1-(5-Ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenylsulfanyl]-4,7,7-trimethylcyclohepta-1,3,5-triene
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Frequently Asked Questions

What is the IUPAC name of ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene?
The IUPAC name of ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene (CID 143143936) is ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene.
What is the SMILES notation for ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene?
The canonical SMILES for ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene is CC.CCC1(C)CC=c2sc3c(c2=CC1)C=CC(C)(C)C=C3.
What is the InChIKey of ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene?
The InChIKey is GQVDNIXEKXDUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24S.C2H6/c1-5-19(4)12-7-15-14-6-10-18(2,3)11-8-16(14)20-17(15)9-13-19;1-2/h6-11H,5,12-13H2,1-4H3;1-2H3.
What are the key properties of ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene?
ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene has a molecular weight of 314.54 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene is sourced from PubChem (CID 143143936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).