S-[2-(N-ethylanilino)ethyl] ethanethioate

C12H17NOS — CID 141102271

IUPACS-[2-(N-ethylanilino)ethyl] ethanethioate
SMILESCCN(CCSC(C)=O)c1ccccc1
InChIInChI=1S/C12H17NOS/c1-3-13(9-10-15-11(2)14)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyCABHIZKYQTYGNS-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.79
Rot. Bonds5

About S-[2-(N-ethylanilino)ethyl] ethanethioate

S-[2-(N-ethylanilino)ethyl] ethanethioate (PubChem CID 141102271) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-[2-(N-ethylanilino)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(N-ethylanilino)ethyl] ethanethioate
PubChem CID141102271
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-[2-(N-ethylanilino)ethyl] ethanethioate
SMILESCCN(CCSC(C)=O)c1ccccc1
InChIInChI=1S/C12H17NOS/c1-3-13(9-10-15-11(2)14)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyCABHIZKYQTYGNS-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(N-ethylanilino)butanoic acid
CID 11390560
N-ethyl-N-(2-iodoethyl)aniline
CID 23460336
N,N-diethylaniline
CID 7061
6-(N-ethylanilino)hexan-3-one
CID 106801166
3-(N-ethylanilino)propane-1-sulfinic acid
CID 121219374
2-amino-4-(N-ethylanilino)butanoic acid
CID 63027828
boric acid;dodecakis(N,N-diethylaniline)
CID 172757601
bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
N,N-diethylaniline;hydrazine
CID 161037544
3-(N-ethylanilino)propylurea
CID 112708177
(E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid
CID 67574950

Frequently Asked Questions

What is the IUPAC name of S-[2-(N-ethylanilino)ethyl] ethanethioate?
The IUPAC name of S-[2-(N-ethylanilino)ethyl] ethanethioate (CID 141102271) is S-[2-(N-ethylanilino)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(N-ethylanilino)ethyl] ethanethioate?
The canonical SMILES for S-[2-(N-ethylanilino)ethyl] ethanethioate is CCN(CCSC(C)=O)c1ccccc1.
What is the InChIKey of S-[2-(N-ethylanilino)ethyl] ethanethioate?
The InChIKey is CABHIZKYQTYGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-13(9-10-15-11(2)14)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3.
What are the key properties of S-[2-(N-ethylanilino)ethyl] ethanethioate?
S-[2-(N-ethylanilino)ethyl] ethanethioate has a molecular weight of 223.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(N-ethylanilino)ethyl] ethanethioate is sourced from PubChem (CID 141102271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).