S-ethyl 2-(3-aminophenyl)ethanethioate

C10H13NOS — CID 21201588

IUPACS-ethyl 2-(3-aminophenyl)ethanethioate
SMILESCCSC(=O)Cc1cccc(N)c1
InChIInChI=1S/C10H13NOS/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6H,2,7,11H2,1H3
InChIKeyPMDFMFFKSNXEOX-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.09
Rot. Bonds3

About S-ethyl 2-(3-aminophenyl)ethanethioate

S-ethyl 2-(3-aminophenyl)ethanethioate (PubChem CID 21201588) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is S-ethyl 2-(3-aminophenyl)ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-(3-aminophenyl)ethanethioate
PubChem CID21201588
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameS-ethyl 2-(3-aminophenyl)ethanethioate
SMILESCCSC(=O)Cc1cccc(N)c1
InChIInChI=1S/C10H13NOS/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6H,2,7,11H2,1H3
InChIKeyPMDFMFFKSNXEOX-UHFFFAOYSA-N
XLogP2.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
2-(3-aminophenyl)-N-propylacetamide
CID 28689659
1-(3-aminophenyl)-4-ethylhexan-2-one
CID 116577226
2-(3-aminophenyl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 94459377
2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate
CID 70629829
1-(3-aminophenyl)-3-(3-hydroxyphenyl)propan-2-one
CID 116577080
2-(3-aminophenyl)-N-ethyl-N-propan-2-ylacetamide
CID 62498182
2-(3-aminophenyl)-N-methyl-N-pentan-3-ylacetamide
CID 62499334
2-(3-aminophenyl)-1-(4-methylphenyl)ethanone
CID 116577086
2-(3-aminophenyl)-N-methyl-N-(3-methylsulfanylpropyl)acetamide
CID 114236440
3-[2-[4-[1-(3-aminophenyl)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propyl]aniline
CID 22841438
2-(3-aminophenyl)-1-(3-methylphenyl)ethanone
CID 116577163

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-(3-aminophenyl)ethanethioate?
The IUPAC name of S-ethyl 2-(3-aminophenyl)ethanethioate (CID 21201588) is S-ethyl 2-(3-aminophenyl)ethanethioate.
What is the SMILES notation for S-ethyl 2-(3-aminophenyl)ethanethioate?
The canonical SMILES for S-ethyl 2-(3-aminophenyl)ethanethioate is CCSC(=O)Cc1cccc(N)c1.
What is the InChIKey of S-ethyl 2-(3-aminophenyl)ethanethioate?
The InChIKey is PMDFMFFKSNXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6H,2,7,11H2,1H3.
What are the key properties of S-ethyl 2-(3-aminophenyl)ethanethioate?
S-ethyl 2-(3-aminophenyl)ethanethioate has a molecular weight of 195.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(3-aminophenyl)ethanethioate is sourced from PubChem (CID 21201588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).