1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione

C40H62O3S — CID 54222071

IUPAC1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCCCCCCc1c(OCC)cc(C=CC(=S)c2ccccc2)c(OCC)c1OCC
InChIInChI=1S/C40H62O3S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-36-37(41-6-2)33-35(39(42-7-3)40(36)43-8-4)31-32-38(44)34-28-25-24-26-29-34/h24-26,28-29,31-33H,5-23,27,30H2,1-4H3
InChIKeyQDHKKDXZICPJLP-UHFFFAOYSA-N
MW623.00 g/mol
LogP12.51
Rot. Bonds27

About 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione

1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione (PubChem CID 54222071) has the molecular formula C40H62O3S and a molecular weight of 623.00 g/mol. Its IUPAC name is 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione
PubChem CID54222071
Molecular FormulaC40H62O3S
Molecular Weight623.00 g/mol
Exact Mass622.44
IUPAC Name1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCCCCCCc1c(OCC)cc(C=CC(=S)c2ccccc2)c(OCC)c1OCC
InChIInChI=1S/C40H62O3S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-36-37(41-6-2)33-35(39(42-7-3)40(36)43-8-4)31-32-38(44)34-28-25-24-26-29-34/h24-26,28-29,31-33H,5-23,27,30H2,1-4H3
InChIKeyQDHKKDXZICPJLP-UHFFFAOYSA-N
XLogP12.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.00
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620581
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
3-ethoxy-2-pentylphenol;toluene
CID 174953910
3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620928
1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70287765
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione
CID 154256554
3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione
CID 54485987
1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone
CID 88620573

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione?
The IUPAC name of 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione (CID 54222071) is 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione is CCCCCCCCCCCCCCCCCCCc1c(OCC)cc(C=CC(=S)c2ccccc2)c(OCC)c1OCC.
What is the InChIKey of 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione?
The InChIKey is QDHKKDXZICPJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O3S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-36-37(41-6-2)33-35(39(42-7-3)40(36)43-8-4)31-32-38(44)34-28-25-24-26-29-34/h24-26,28-29,31-33H,5-23,27,30H2,1-4H3.
What are the key properties of 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione?
1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione has a molecular weight of 623.00 g/mol, XLogP of 12.51, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,3,5-triethoxy-4-nonadecylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 54222071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).