3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione

C30H42OS — CID 54560873

IUPAC3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCOc1ccc(C=CC(=S)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C30H42OS/c1-3-5-6-7-8-9-10-11-12-13-25-31-29-22-17-27(18-23-29)19-24-30(32)28-20-15-26(14-4-2)16-21-28/h15-24H,3-14,25H2,1-2H3
InChIKeyZQLJMERVGPBRRN-UHFFFAOYSA-N
MW450.73 g/mol
LogP9.37
Rot. Bonds17

About 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione

3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione (PubChem CID 54560873) has the molecular formula C30H42OS and a molecular weight of 450.73 g/mol. Its IUPAC name is 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
PubChem CID54560873
Molecular FormulaC30H42OS
Molecular Weight450.73 g/mol
Exact Mass450.30
IUPAC Name3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCOc1ccc(C=CC(=S)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C30H42OS/c1-3-5-6-7-8-9-10-11-12-13-25-31-29-22-17-27(18-23-29)19-24-30(32)28-20-15-26(14-4-2)16-21-28/h15-24H,3-14,25H2,1-2H3
InChIKeyZQLJMERVGPBRRN-UHFFFAOYSA-N
XLogP9.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 59.37
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-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione
CID 88620439
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-nonoxy-4-propylbenzene
CID 118632119
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
CID 154242039
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262

Frequently Asked Questions

What is the IUPAC name of 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione?
The IUPAC name of 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione (CID 54560873) is 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione is CCCCCCCCCCCCOc1ccc(C=CC(=S)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione?
The InChIKey is ZQLJMERVGPBRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42OS/c1-3-5-6-7-8-9-10-11-12-13-25-31-29-22-17-27(18-23-29)19-24-30(32)28-20-15-26(14-4-2)16-21-28/h15-24H,3-14,25H2,1-2H3.
What are the key properties of 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione?
3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione has a molecular weight of 450.73 g/mol, XLogP of 9.37, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 54560873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).