1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione

C27H36OS — CID 88620439

IUPAC1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCOc1ccc(C=CC(=S)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C27H36OS/c1-4-5-6-7-8-9-20-28-26-17-12-23(13-18-26)14-19-27(29)25-15-10-24(11-16-25)21-22(2)3/h10-19,22H,4-9,20-21H2,1-3H3
InChIKeyGBTCPQFFLODSJT-UHFFFAOYSA-N
MW408.65 g/mol
LogP8.06
Rot. Bonds13

About 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione

1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione (PubChem CID 88620439) has the molecular formula C27H36OS and a molecular weight of 408.65 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione
PubChem CID88620439
Molecular FormulaC27H36OS
Molecular Weight408.65 g/mol
Exact Mass408.25
IUPAC Name1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCOc1ccc(C=CC(=S)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C27H36OS/c1-4-5-6-7-8-9-20-28-26-17-12-23(13-18-26)14-19-27(29)25-15-10-24(11-16-25)21-22(2)3/h10-19,22H,4-9,20-21H2,1-3H3
InChIKeyGBTCPQFFLODSJT-UHFFFAOYSA-N
XLogP8.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.65
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
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
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
CID 154242039
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione (CID 88620439) is 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione is CCCCCCCCOc1ccc(C=CC(=S)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione?
The InChIKey is GBTCPQFFLODSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36OS/c1-4-5-6-7-8-9-20-28-26-17-12-23(13-18-26)14-19-27(29)25-15-10-24(11-16-25)21-22(2)3/h10-19,22H,4-9,20-21H2,1-3H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione?
1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione has a molecular weight of 408.65 g/mol, XLogP of 8.06, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 88620439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).