(1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene

C10H14S — CID 166109066

IUPAC(1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene
SMILESCCS/C1=C/C=C\CC=CC1
InChIInChI=1S/C10H14S/c1-2-11-10-8-6-4-3-5-7-9-10/h4-8H,2-3,9H2,1H3/b6-4-,7-5?,10-8+
InChIKeyBAGYILSAFKTEIS-BIEHSQSUSA-N
MW166.29 g/mol
LogP3.53
Rot. Bonds2

About (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene

(1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene (PubChem CID 166109066) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene.

Molecular Properties

Compound Name(1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene
PubChem CID166109066
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name(1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene
SMILESCCS/C1=C/C=C\CC=CC1
InChIInChI=1S/C10H14S/c1-2-11-10-8-6-4-3-5-7-9-10/h4-8H,2-3,9H2,1H3/b6-4-,7-5?,10-8+
InChIKeyBAGYILSAFKTEIS-BIEHSQSUSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.53
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

1-methylcycloocta-1,3,6-triene
CID 72521543
1,4-bis(ethylsulfanyl)cyclopenta-1,3-diene
CID 59148640
ethane;3-ethoxycyclohepta-1,3,5-triene
CID 142833212
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
cyclohexa-1,4-diene;ethane;propane
CID 158923317
(4Z)-7-propylidenecycloocta-1,4-diene
CID 177007426
1-ethylcyclopenta-1,3-diene
CID 528166
(6E,9E,12Z)-cyclotetradeca-1,3,6,9,12-pentaene
CID 173030463
cyclotetradeca-1,3,6,9,12-pentaene
CID 90993440
(1Z,3Z,6Z,8Z)-1-ethyl-8-methylcyclodeca-1,3,6,8-tetraene
CID 144855425
2-ethylsulfanylcyclopenta-1,3-diene
CID 22555381
1-ethylsulfanylcyclopentene
CID 13244648

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene?
The IUPAC name of (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene (CID 166109066) is (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene.
What is the SMILES notation for (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene?
The canonical SMILES for (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene is CCS/C1=C/C=C\CC=CC1.
What is the InChIKey of (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene?
The InChIKey is BAGYILSAFKTEIS-BIEHSQSUSA-N. The full InChI is InChI=1S/C10H14S/c1-2-11-10-8-6-4-3-5-7-9-10/h4-8H,2-3,9H2,1H3/b6-4-,7-5?,10-8+.
What are the key properties of (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene?
(1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene has a molecular weight of 166.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene is sourced from PubChem (CID 166109066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).