3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione

C47H76O2S — CID 154242039

IUPAC3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCOc1ccc(C=CC(=S)c2ccc(CCCC(C)C)cc2)cc1OCCCCCCCCCCCCC
InChIInChI=1S/C47H76O2S/c1-5-7-9-11-13-15-17-19-21-23-25-38-48-45-36-32-43(33-37-47(50)44-34-30-42(31-35-44)29-27-28-41(3)4)40-46(45)49-39-26-24-22-20-18-16-14-12-10-8-6-2/h30-37,40-41H,5-29,38-39H2,1-4H3
InChIKeyVWCQRJXONIVFFA-UHFFFAOYSA-N
MW705.19 g/mol
LogP15.48
Rot. Bonds33

About 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione

3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione (PubChem CID 154242039) has the molecular formula C47H76O2S and a molecular weight of 705.19 g/mol. Its IUPAC name is 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione.

Molecular Properties

Compound Name3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
PubChem CID154242039
Molecular FormulaC47H76O2S
Molecular Weight705.19 g/mol
Exact Mass704.56
IUPAC Name3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCOc1ccc(C=CC(=S)c2ccc(CCCC(C)C)cc2)cc1OCCCCCCCCCCCCC
InChIInChI=1S/C47H76O2S/c1-5-7-9-11-13-15-17-19-21-23-25-38-48-45-36-32-43(33-37-47(50)44-34-30-42(31-35-44)29-27-28-41(3)4)40-46(45)49-39-26-24-22-20-18-16-14-12-10-8-6-2/h30-37,40-41H,5-29,38-39H2,1-4H3
InChIKeyVWCQRJXONIVFFA-UHFFFAOYSA-N
XLogP15.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.19
LogP ≤ 515.48
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-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54560873
1-[4-(2-methylpropyl)phenyl]-3-(4-octoxyphenyl)prop-2-ene-1-thione
CID 88620439
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
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
(E)-3-(4-hexoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 19166248
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 177472984
1-(4-butylphenyl)-3-(3-chlorophenyl)prop-2-ene-1-thione
CID 88620780

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione?
The IUPAC name of 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione (CID 154242039) is 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione.
What is the SMILES notation for 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione?
The canonical SMILES for 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione is CCCCCCCCCCCCCOc1ccc(C=CC(=S)c2ccc(CCCC(C)C)cc2)cc1OCCCCCCCCCCCCC.
What is the InChIKey of 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione?
The InChIKey is VWCQRJXONIVFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O2S/c1-5-7-9-11-13-15-17-19-21-23-25-38-48-45-36-32-43(33-37-47(50)44-34-30-42(31-35-44)29-27-28-41(3)4)40-46(45)49-39-26-24-22-20-18-16-14-12-10-8-6-2/h30-37,40-41H,5-29,38-39H2,1-4H3.
What are the key properties of 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione?
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione has a molecular weight of 705.19 g/mol, XLogP of 15.48, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione is sourced from PubChem (CID 154242039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).