ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol

C23H40OS2 — CID 142964433

IUPACethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol
SMILESC=C/C=C\C=C\C1=CC=CC(SCC)S(CC)=C1.CC.CCCCCO
InChIInChI=1S/C16H22S2.C5H12O.C2H6/c1-4-7-8-9-11-15-12-10-13-16(17-5-2)18(6-3)14-15;1-2-3-4-5-6;1-2/h4,7-14,16H,1,5-6H2,2-3H3;6H,2-5H2,1H3;1-2H3/b8-7-,11-9+;;
InChIKeyZNMUDYKZRBKYDB-GWHJHKEKSA-N
MW396.71 g/mol
LogP7.15
Rot. Bonds9

About ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol

ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol (PubChem CID 142964433) has the molecular formula C23H40OS2 and a molecular weight of 396.71 g/mol. Its IUPAC name is ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol.

Molecular Properties

Compound Nameethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol
PubChem CID142964433
Molecular FormulaC23H40OS2
Molecular Weight396.71 g/mol
Exact Mass396.25
IUPAC Nameethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol
SMILESC=C/C=C\C=C\C1=CC=CC(SCC)S(CC)=C1.CC.CCCCCO
InChIInChI=1S/C16H22S2.C5H12O.C2H6/c1-4-7-8-9-11-15-12-10-13-16(17-5-2)18(6-3)14-15;1-2-3-4-5-6;1-2/h4,7-14,16H,1,5-6H2,2-3H3;6H,2-5H2,1H3;1-2H3/b8-7-,11-9+;;
InChIKeyZNMUDYKZRBKYDB-GWHJHKEKSA-N
XLogP7.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.71
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-Dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane
CID 143618987

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol?
The IUPAC name of ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol (CID 142964433) is ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol.
What is the SMILES notation for ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol?
The canonical SMILES for ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol is C=C/C=C\C=C\C1=CC=CC(SCC)S(CC)=C1.CC.CCCCCO.
What is the InChIKey of ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol?
The InChIKey is ZNMUDYKZRBKYDB-GWHJHKEKSA-N. The full InChI is InChI=1S/C16H22S2.C5H12O.C2H6/c1-4-7-8-9-11-15-12-10-13-16(17-5-2)18(6-3)14-15;1-2-3-4-5-6;1-2/h4,7-14,16H,1,5-6H2,2-3H3;6H,2-5H2,1H3;1-2H3/b8-7-,11-9+;;.
What are the key properties of ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol?
ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol has a molecular weight of 396.71 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1λ4-thiacyclohepta-3,5,7-triene;pentan-1-ol is sourced from PubChem (CID 142964433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).