O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate

C24H20OS2 — CID 14340504

IUPACO-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate
SMILESCCOC(=S)SC(=C=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20OS2/c1-2-25-24(26)27-23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17H,2H2,1H3
InChIKeyXHWHZHQGBGFEBW-UHFFFAOYSA-N
MW388.56 g/mol
LogP6.81
Rot. Bonds5

About O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate

O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate (PubChem CID 14340504) has the molecular formula C24H20OS2 and a molecular weight of 388.56 g/mol. Its IUPAC name is O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate
PubChem CID14340504
Molecular FormulaC24H20OS2
Molecular Weight388.56 g/mol
Exact Mass388.10
IUPAC NameO-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate
SMILESCCOC(=S)SC(=C=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20OS2/c1-2-25-24(26)27-23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17H,2H2,1H3
InChIKeyXHWHZHQGBGFEBW-UHFFFAOYSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 248897
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CID 238259
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CID 262768
2-(Tritylsulfanyl)ethanol
CID 279370
O-n-Butyl-S-benzyl-xanthate
CID 22192
Cumyl dithiobenzoate
CID 11065602
Ethoxy-phenethylsulfanyl-methanethione
CID 234034
Benzyl diphenylmethyl sulfide
CID 241856
2,6-Dimethyl-3,5-diphenylpyran-4-thione
CID 346638
O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate
CID 578654
2,4,6-Trimethyl-2,4,6-triphenyl-1,3,5-trithiane
CID 585929
[1,2]Dithiolo[1,5-b][1,2]oxathiole-7-SIV, 3,4,5-triphenyl-
CID 632932

Frequently Asked Questions

What is the IUPAC name of O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate?
The IUPAC name of O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate (CID 14340504) is O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate is CCOC(=S)SC(=C=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate?
The InChIKey is XHWHZHQGBGFEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20OS2/c1-2-25-24(26)27-23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17H,2H2,1H3.
What are the key properties of O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate?
O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate has a molecular weight of 388.56 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate is sourced from PubChem (CID 14340504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).