3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione

C36H54S — CID 88620492

IUPAC3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C36H54S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-33-26-29-35(30-27-33)36(37)31-28-34-24-22-32(23-25-34)20-18-8-6-4-2/h22-31H,3-21H2,1-2H3
InChIKeyVENVUTFRUUWDRL-UHFFFAOYSA-N
MW518.90 g/mol
LogP11.87
Rot. Bonds22

About 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione

3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione (PubChem CID 88620492) has the molecular formula C36H54S and a molecular weight of 518.90 g/mol. Its IUPAC name is 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
PubChem CID88620492
Molecular FormulaC36H54S
Molecular Weight518.90 g/mol
Exact Mass518.39
IUPAC Name3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C36H54S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-33-26-29-35(30-27-33)36(37)31-28-34-24-22-32(23-25-34)20-18-8-6-4-2/h22-31H,3-21H2,1-2H3
InChIKeyVENVUTFRUUWDRL-UHFFFAOYSA-N
XLogP11.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.90
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)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

1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone
CID 88620573
3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54560873
3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620581
3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620928
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
1-(4-butylphenyl)-3-(3-chlorophenyl)prop-2-ene-1-thione
CID 88620780
1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione
CID 154256554
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
CID 154242039

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione?
The IUPAC name of 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione (CID 88620492) is 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione is CCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione?
The InChIKey is VENVUTFRUUWDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-33-26-29-35(30-27-33)36(37)31-28-34-24-22-32(23-25-34)20-18-8-6-4-2/h22-31H,3-21H2,1-2H3.
What are the key properties of 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione?
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione has a molecular weight of 518.90 g/mol, XLogP of 11.87, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 88620492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).