3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione

C34H50O2S — CID 54056106

IUPAC3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCOc1cc(C=CC(=S)c2ccc(CCC)cc2)cc(OCCCCCCCC)c1
InChIInChI=1S/C34H50O2S/c1-4-7-9-11-13-15-24-35-32-26-30(27-33(28-32)36-25-16-14-12-10-8-5-2)20-23-34(37)31-21-18-29(17-6-3)19-22-31/h18-23,26-28H,4-17,24-25H2,1-3H3
InChIKeyLWJHCCXPGINJMO-UHFFFAOYSA-N
MW522.84 g/mol
LogP10.55
Rot. Bonds21

About 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione

3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione (PubChem CID 54056106) has the molecular formula C34H50O2S and a molecular weight of 522.84 g/mol. Its IUPAC name is 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
PubChem CID54056106
Molecular FormulaC34H50O2S
Molecular Weight522.84 g/mol
Exact Mass522.35
IUPAC Name3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCOc1cc(C=CC(=S)c2ccc(CCC)cc2)cc(OCCCCCCCC)c1
InChIInChI=1S/C34H50O2S/c1-4-7-9-11-13-15-24-35-32-26-30(27-33(28-32)36-25-16-14-12-10-8-5-2)20-23-34(37)31-21-18-29(17-6-3)19-22-31/h18-23,26-28H,4-17,24-25H2,1-3H3
InChIKeyLWJHCCXPGINJMO-UHFFFAOYSA-N
XLogP10.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 510.55
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-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54560873
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-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione
CID 88620439
3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
CID 54434109
3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
CID 54256646
1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone
CID 88620573
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
CID 154242039
3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620928
1-nonoxy-4-propylbenzene
CID 118632119
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498
(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824539

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione?
The IUPAC name of 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione (CID 54056106) is 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione is CCCCCCCCOc1cc(C=CC(=S)c2ccc(CCC)cc2)cc(OCCCCCCCC)c1.
What is the InChIKey of 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione?
The InChIKey is LWJHCCXPGINJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O2S/c1-4-7-9-11-13-15-24-35-32-26-30(27-33(28-32)36-25-16-14-12-10-8-5-2)20-23-34(37)31-21-18-29(17-6-3)19-22-31/h18-23,26-28H,4-17,24-25H2,1-3H3.
What are the key properties of 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione?
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione has a molecular weight of 522.84 g/mol, XLogP of 10.55, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 54056106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).