3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione

C36H54O2S — CID 54434109

IUPAC3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
SMILESCCCCCCCCCOc1cc(C=CC(=S)c2ccccc2)cc(OCCCCCCCCC)c1CCC
InChIInChI=1S/C36H54O2S/c1-4-7-9-11-13-15-20-27-37-34-29-31(25-26-36(39)32-23-18-17-19-24-32)30-35(33(34)22-6-3)38-28-21-16-14-12-10-8-5-2/h17-19,23-26,29-30H,4-16,20-22,27-28H2,1-3H3
InChIKeyWJNSIKWEWIKLND-UHFFFAOYSA-N
MW550.89 g/mol
LogP11.33
Rot. Bonds23

About 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione

3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione (PubChem CID 54434109) has the molecular formula C36H54O2S and a molecular weight of 550.89 g/mol. Its IUPAC name is 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
PubChem CID54434109
Molecular FormulaC36H54O2S
Molecular Weight550.89 g/mol
Exact Mass550.38
IUPAC Name3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
SMILESCCCCCCCCCOc1cc(C=CC(=S)c2ccccc2)cc(OCCCCCCCCC)c1CCC
InChIInChI=1S/C36H54O2S/c1-4-7-9-11-13-15-20-27-37-34-29-31(25-26-36(39)32-23-18-17-19-24-32)30-35(33(34)22-6-3)38-28-21-16-14-12-10-8-5-2/h17-19,23-26,29-30H,4-16,20-22,27-28H2,1-3H3
InChIKeyWJNSIKWEWIKLND-UHFFFAOYSA-N
XLogP11.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
CID 54256646
1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione
CID 54222071
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54560873
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
CID 154242039
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779
3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol
CID 150279149
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione?
The IUPAC name of 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione (CID 54434109) is 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione?
The canonical SMILES for 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione is CCCCCCCCCOc1cc(C=CC(=S)c2ccccc2)cc(OCCCCCCCCC)c1CCC.
What is the InChIKey of 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione?
The InChIKey is WJNSIKWEWIKLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O2S/c1-4-7-9-11-13-15-20-27-37-34-29-31(25-26-36(39)32-23-18-17-19-24-32)30-35(33(34)22-6-3)38-28-21-16-14-12-10-8-5-2/h17-19,23-26,29-30H,4-16,20-22,27-28H2,1-3H3.
What are the key properties of 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione?
3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione has a molecular weight of 550.89 g/mol, XLogP of 11.33, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 54434109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).