5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene

C16H22S — CID 139515765

IUPAC5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene
SMILESC=C/C(=C\C=C(/C)SCC)C1C=CC=CC1C
InChIInChI=1S/C16H22S/c1-5-15(12-11-14(4)17-6-2)16-10-8-7-9-13(16)3/h5,7-13,16H,1,6H2,2-4H3/b14-11+,15-12+
InChIKeyPJFADYUSHJDTMV-LCPPQYOVSA-N
MW246.42 g/mol
LogP5.13
Rot. Bonds5

About 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene

5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene (PubChem CID 139515765) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene
PubChem CID139515765
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene
SMILESC=C/C(=C\C=C(/C)SCC)C1C=CC=CC1C
InChIInChI=1S/C16H22S/c1-5-15(12-11-14(4)17-6-2)16-10-8-7-9-13(16)3/h5,7-13,16H,1,6H2,2-4H3/b14-11+,15-12+
InChIKeyPJFADYUSHJDTMV-LCPPQYOVSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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benzene;ethyl ethanedithioate;methane;propane
CID 160757498
5-methyl-2-methylsulfanylhepta-2,4-diene
CID 123877694
2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol
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CID 134996556

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene?
The IUPAC name of 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene (CID 139515765) is 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene is C=C/C(=C\C=C(/C)SCC)C1C=CC=CC1C.
What is the InChIKey of 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene?
The InChIKey is PJFADYUSHJDTMV-LCPPQYOVSA-N. The full InChI is InChI=1S/C16H22S/c1-5-15(12-11-14(4)17-6-2)16-10-8-7-9-13(16)3/h5,7-13,16H,1,6H2,2-4H3/b14-11+,15-12+.
What are the key properties of 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene?
5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene has a molecular weight of 246.42 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-6-ethylsulfanylhepta-1,3,5-trien-3-yl]-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 139515765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).