(3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene

C22H42OS2 — CID 162744274

IUPAC(3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene
SMILESC=C/C=C(/CCCCCCCCCCCCSCCCOCC)SC
InChIInChI=1S/C22H42OS2/c1-4-17-22(24-3)18-14-12-10-8-6-7-9-11-13-15-20-25-21-16-19-23-5-2/h4,17H,1,5-16,18-21H2,2-3H3/b22-17-
InChIKeyCBPDGCMSDBJQDA-XLNRJJMWSA-N
MW386.71 g/mol
LogP7.87
Rot. Bonds20

About (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene

(3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene (PubChem CID 162744274) has the molecular formula C22H42OS2 and a molecular weight of 386.71 g/mol. Its IUPAC name is (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene.

Molecular Properties

Compound Name(3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene
PubChem CID162744274
Molecular FormulaC22H42OS2
Molecular Weight386.71 g/mol
Exact Mass386.27
IUPAC Name(3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene
SMILESC=C/C=C(/CCCCCCCCCCCCSCCCOCC)SC
InChIInChI=1S/C22H42OS2/c1-4-17-22(24-3)18-14-12-10-8-6-7-9-11-13-15-20-25-21-16-19-23-5-2/h4,17H,1,5-16,18-21H2,2-3H3/b22-17-
InChIKeyCBPDGCMSDBJQDA-XLNRJJMWSA-N
XLogP7.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-ethenyl-17-(2-ethoxyethylsulfanyl)-2-fluoroheptadeca-1,3-diene
CID 162744523
12-Ethoxy-10,12-bisethylthio-2,6,10-trimethyl-2,6,8-dodecatriene
CID 129802719
(1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
CID 141214092
(1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
CID 141214094
2-[11-(3-Methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene
CID 162744405
Cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-lambda4-sulfane
CID 162744443
Cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-lambda4-sulfane
CID 162744471
2-[12-(Cyclohexa-1,5-dien-1-yl-ethyl-methyl-lambda4-sulfanyl)dodecylsulfanyl]ethanol
CID 162744514
(E)-1,2-bis(heptylsulfanyl)-16-methoxyhexadec-4-ene
CID 174247164

Frequently Asked Questions

What is the IUPAC name of (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene?
The IUPAC name of (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene (CID 162744274) is (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene.
What is the SMILES notation for (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene?
The canonical SMILES for (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene is C=C/C=C(/CCCCCCCCCCCCSCCCOCC)SC.
What is the InChIKey of (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene?
The InChIKey is CBPDGCMSDBJQDA-XLNRJJMWSA-N. The full InChI is InChI=1S/C22H42OS2/c1-4-17-22(24-3)18-14-12-10-8-6-7-9-11-13-15-20-25-21-16-19-23-5-2/h4,17H,1,5-16,18-21H2,2-3H3/b22-17-.
What are the key properties of (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene?
(3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene has a molecular weight of 386.71 g/mol, XLogP of 7.87, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene is sourced from PubChem (CID 162744274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).