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

C60H102O2S — CID 54256646

IUPAC3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCCCCCCCCOc1cc(C=CC(=S)c2ccccc2)cc(OCCCCCCCCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C60H102O2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-51-61-58-53-55(49-50-60(63)56-47-42-41-43-48-56)54-59(57(58)46-6-3)62-52-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41-43,47-50,53-54H,4-40,44-46,51-52H2,1-3H3
InChIKeyRANPARCPEJGHAY-UHFFFAOYSA-N
MW887.54 g/mol
LogP20.69
Rot. Bonds47

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

3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione (PubChem CID 54256646) has the molecular formula C60H102O2S and a molecular weight of 887.54 g/mol. Its IUPAC name is 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
PubChem CID54256646
Molecular FormulaC60H102O2S
Molecular Weight887.54 g/mol
Exact Mass886.76
IUPAC Name3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCCCCCCCCOc1cc(C=CC(=S)c2ccccc2)cc(OCCCCCCCCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C60H102O2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-51-61-58-53-55(49-50-60(63)56-47-42-41-43-48-56)54-59(57(58)46-6-3)62-52-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41-43,47-50,53-54H,4-40,44-46,51-52H2,1-3H3
InChIKeyRANPARCPEJGHAY-UHFFFAOYSA-N
XLogP20.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.54
LogP ≤ 520.69
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(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
CID 54434109
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
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
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione?
The IUPAC name of 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione (CID 54256646) is 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione?
The canonical SMILES for 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione is CCCCCCCCCCCCCCCCCCCCCOc1cc(C=CC(=S)c2ccccc2)cc(OCCCCCCCCCCCCCCCCCCCCC)c1CCC.
What is the InChIKey of 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione?
The InChIKey is RANPARCPEJGHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H102O2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-51-61-58-53-55(49-50-60(63)56-47-42-41-43-48-56)54-59(57(58)46-6-3)62-52-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41-43,47-50,53-54H,4-40,44-46,51-52H2,1-3H3.
What are the key properties of 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione?
3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione has a molecular weight of 887.54 g/mol, XLogP of 20.69, 47 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 54256646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).