ethyl 2-(thionin-2-yl)acetate

C12H14O2S — CID 174897632

IUPACethyl 2-(thionin-2-yl)acetate
SMILESCCOC(=O)Cc1cccccccs1
InChIInChI=1S/C12H14O2S/c1-2-14-12(13)10-11-8-6-4-3-5-7-9-15-11/h3-9H,2,10H2,1H3/b5-3-,6-4-,9-7-,11-8-
InChIKeyIQCZOHHZYALQBC-CEHQAJBBSA-N
MW222.31 g/mol
LogP2.98
Rot. Bonds3

About ethyl 2-(thionin-2-yl)acetate

ethyl 2-(thionin-2-yl)acetate (PubChem CID 174897632) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is ethyl 2-(thionin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(thionin-2-yl)acetate
PubChem CID174897632
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Nameethyl 2-(thionin-2-yl)acetate
SMILESCCOC(=O)Cc1cccccccs1
InChIInChI=1S/C12H14O2S/c1-2-14-12(13)10-11-8-6-4-3-5-7-9-15-11/h3-9H,2,10H2,1H3/b5-3-,6-4-,9-7-,11-8-
InChIKeyIQCZOHHZYALQBC-CEHQAJBBSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 4632592
decyl 2-thiophen-2-ylacetate
CID 566129
2-ethylsulfonylethyl 2-thiophen-2-ylacetate
CID 142757296
ethyl 2-phenylacetate
CID 7590
ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate
CID 100936986
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]acetate
CID 80574337
ethyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7799286
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
[(Z)-[1-(3-ethoxy-3-oxopropyl)sulfanyl-2-thiophen-2-ylethylidene]amino]carbamic acid
CID 139671862
ethyl 5-phenyl-3-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 18267403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thionin-2-yl)acetate?
The IUPAC name of ethyl 2-(thionin-2-yl)acetate (CID 174897632) is ethyl 2-(thionin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(thionin-2-yl)acetate?
The canonical SMILES for ethyl 2-(thionin-2-yl)acetate is CCOC(=O)Cc1cccccccs1.
What is the InChIKey of ethyl 2-(thionin-2-yl)acetate?
The InChIKey is IQCZOHHZYALQBC-CEHQAJBBSA-N. The full InChI is InChI=1S/C12H14O2S/c1-2-14-12(13)10-11-8-6-4-3-5-7-9-15-11/h3-9H,2,10H2,1H3/b5-3-,6-4-,9-7-,11-8-.
What are the key properties of ethyl 2-(thionin-2-yl)acetate?
ethyl 2-(thionin-2-yl)acetate has a molecular weight of 222.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thionin-2-yl)acetate is sourced from PubChem (CID 174897632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).