S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene

C25H29NO4S — CID 143157844

IUPACS-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
SMILESC=O.CC(=O)SCC(=O)c1ccc(N)cc1.CO.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C10H11NO2S.CH4O.CH2O/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-7(12)14-6-10(13)8-2-4-9(11)5-3-8;2*1-2/h2-10H,1H3;2-5H,6,11H2,1H3;2H,1H3;1H2
InChIKeyOGOVRIKOWVQCFW-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.82
Rot. Bonds4

About S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene

S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene (PubChem CID 143157844) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene.

Molecular Properties

Compound NameS-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
PubChem CID143157844
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC NameS-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
SMILESC=O.CC(=O)SCC(=O)c1ccc(N)cc1.CO.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C10H11NO2S.CH4O.CH2O/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-7(12)14-6-10(13)8-2-4-9(11)5-3-8;2*1-2/h2-10H,1H3;2-5H,6,11H2,1H3;2H,1H3;1H2
InChIKeyOGOVRIKOWVQCFW-UHFFFAOYSA-N
XLogP4.82
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
CID 71674207
S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663
benzoic acid;4-methylaniline
CID 86190446
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate
CID 143157732
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
CID 143156137
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene?
The IUPAC name of S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene (CID 143157844) is S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene.
What is the SMILES notation for S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene?
The canonical SMILES for S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene is C=O.CC(=O)SCC(=O)c1ccc(N)cc1.CO.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene?
The InChIKey is OGOVRIKOWVQCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C10H11NO2S.CH4O.CH2O/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-7(12)14-6-10(13)8-2-4-9(11)5-3-8;2*1-2/h2-10H,1H3;2-5H,6,11H2,1H3;2H,1H3;1H2.
What are the key properties of S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene?
S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene has a molecular weight of 439.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene is sourced from PubChem (CID 143157844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).