5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene

C17H26OS — CID 123377328

IUPAC5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
SMILESCCCCOC(C)=c1ccccc1=C(C)SCCC
InChIInChI=1S/C17H26OS/c1-5-7-12-18-14(3)16-10-8-9-11-17(16)15(4)19-13-6-2/h8-11H,5-7,12-13H2,1-4H3
InChIKeyVZAMUSBDNNNFBT-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.90
Rot. Bonds7

About 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene

5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene (PubChem CID 123377328) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
PubChem CID123377328
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
SMILESCCCCOC(C)=c1ccccc1=C(C)SCCC
InChIInChI=1S/C17H26OS/c1-5-7-12-18-14(3)16-10-8-9-11-17(16)15(4)19-13-6-2/h8-11H,5-7,12-13H2,1-4H3
InChIKeyVZAMUSBDNNNFBT-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxy-4-(2-propan-2-yloxypropylsulfanyl)-2,3-dihydronaphthalene
CID 90005449
1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
5-(1-Cyclohexyloxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
CID 123375373
(4-Butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123600663
1-(4-Methoxy-2,3-dihydronaphthalen-1-yl)-1-methylthiolane
CID 123814067
(5Z)-3-methoxy-5-propylidene-2H-thiopyran
CID 129272906
4-(2-ethoxyprop-2-enyl)-5-methylidene-2H-thiophene
CID 135172075
2-Hexylsulfanyl-1-methoxycyclohexa-1,3-diene
CID 138723631
2-Cyclohexa-1,3-dien-1-yloxy-3-methyl-2,3-dihydrothiophene
CID 141777529
6-methyl-3,4-dihydro-2H-pyran;6-methyl-3,4-dihydro-2H-thiopyran
CID 142051048
(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene
CID 142070083
(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
CID 142084432

Frequently Asked Questions

What is the IUPAC name of 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene?
The IUPAC name of 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene (CID 123377328) is 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene is CCCCOC(C)=c1ccccc1=C(C)SCCC.
What is the InChIKey of 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene?
The InChIKey is VZAMUSBDNNNFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS/c1-5-7-12-18-14(3)16-10-8-9-11-17(16)15(4)19-13-6-2/h8-11H,5-7,12-13H2,1-4H3.
What are the key properties of 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene?
5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene has a molecular weight of 278.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene is sourced from PubChem (CID 123377328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).