[1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate

C21H23NO2S2 — CID 102583260

IUPAC[1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate
SMILESCOc1cccc(C(CC(=O)c2ccccc2)SC(=S)N2CCCC2)c1
InChIInChI=1S/C21H23NO2S2/c1-24-18-11-7-10-17(14-18)20(26-21(25)22-12-5-6-13-22)15-19(23)16-8-3-2-4-9-16/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3
InChIKeyOJZGHBALABQVAO-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.12
Rot. Bonds6

About [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate

[1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate (PubChem CID 102583260) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate
PubChem CID102583260
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC Name[1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate
SMILESCOc1cccc(C(CC(=O)c2ccccc2)SC(=S)N2CCCC2)c1
InChIInChI=1S/C21H23NO2S2/c1-24-18-11-7-10-17(14-18)20(26-21(25)22-12-5-6-13-22)15-19(23)16-8-3-2-4-9-16/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3
InChIKeyOJZGHBALABQVAO-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one
CID 88840532
1-cyclohexyl-3-(3-methoxyphenyl)butan-1-one
CID 123909157
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
2-(3-methoxyphenyl)-N-[(2S)-4-oxo-4-phenylbutan-2-yl]acetamide
CID 97086495
3-amino-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949990
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 102170720
[[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate
CID 102292569
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
[4-[[ethyl-[1-(3-methoxyphenyl)ethyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 87016926

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate (CID 102583260) is [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate is COc1cccc(C(CC(=O)c2ccccc2)SC(=S)N2CCCC2)c1.
What is the InChIKey of [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate?
The InChIKey is OJZGHBALABQVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-24-18-11-7-10-17(14-18)20(26-21(25)22-12-5-6-13-22)15-19(23)16-8-3-2-4-9-16/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3.
What are the key properties of [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate?
[1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate has a molecular weight of 385.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 102583260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).