S-[[3-(propanoylamino)phenyl]methyl] ethanethioate

C12H15NO2S — CID 58860370

IUPACS-[[3-(propanoylamino)phenyl]methyl] ethanethioate
SMILESCCC(=O)Nc1cccc(CSC(C)=O)c1
InChIInChI=1S/C12H15NO2S/c1-3-12(15)13-11-6-4-5-10(7-11)8-16-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyPBXFBOHARXLIAX-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.81
Rot. Bonds4

About S-[[3-(propanoylamino)phenyl]methyl] ethanethioate

S-[[3-(propanoylamino)phenyl]methyl] ethanethioate (PubChem CID 58860370) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is S-[[3-(propanoylamino)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-(propanoylamino)phenyl]methyl] ethanethioate
PubChem CID58860370
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameS-[[3-(propanoylamino)phenyl]methyl] ethanethioate
SMILESCCC(=O)Nc1cccc(CSC(C)=O)c1
InChIInChI=1S/C12H15NO2S/c1-3-12(15)13-11-6-4-5-10(7-11)8-16-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyPBXFBOHARXLIAX-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
N-(3-benzylphenyl)propanamide
CID 70797974
N-(3-acetylphenyl)propanamide
CID 903063
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
2-chloro-N-(3-ethylphenyl)acetamide
CID 2384588
3-chloro-N-[3-(propanoylamino)phenyl]propanamide
CID 61251232
N-[3-[[2-(4-bromophenyl)acetyl]amino]phenyl]propanamide
CID 46451248
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-(4-aminophenyl)-N-[3-(propanoylamino)phenyl]propanamide
CID 54795372
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771

Frequently Asked Questions

What is the IUPAC name of S-[[3-(propanoylamino)phenyl]methyl] ethanethioate?
The IUPAC name of S-[[3-(propanoylamino)phenyl]methyl] ethanethioate (CID 58860370) is S-[[3-(propanoylamino)phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-(propanoylamino)phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[3-(propanoylamino)phenyl]methyl] ethanethioate is CCC(=O)Nc1cccc(CSC(C)=O)c1.
What is the InChIKey of S-[[3-(propanoylamino)phenyl]methyl] ethanethioate?
The InChIKey is PBXFBOHARXLIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-12(15)13-11-6-4-5-10(7-11)8-16-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15).
What are the key properties of S-[[3-(propanoylamino)phenyl]methyl] ethanethioate?
S-[[3-(propanoylamino)phenyl]methyl] ethanethioate has a molecular weight of 237.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(propanoylamino)phenyl]methyl] ethanethioate is sourced from PubChem (CID 58860370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).