ethyl 2-(1-hydroxythiopyran-3-yl)acetate

C9H12O3S — CID 163939475

IUPACethyl 2-(1-hydroxythiopyran-3-yl)acetate
SMILESCCOC(=O)CC1=CS(O)=CC=C1
InChIInChI=1S/C9H12O3S/c1-2-12-9(10)6-8-4-3-5-13(11)7-8/h3-5,7,11H,2,6H2,1H3
InChIKeyRPTLEQHSXVADMT-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.94
Rot. Bonds3

About ethyl 2-(1-hydroxythiopyran-3-yl)acetate

ethyl 2-(1-hydroxythiopyran-3-yl)acetate (PubChem CID 163939475) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is ethyl 2-(1-hydroxythiopyran-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxythiopyran-3-yl)acetate
PubChem CID163939475
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Nameethyl 2-(1-hydroxythiopyran-3-yl)acetate
SMILESCCOC(=O)CC1=CS(O)=CC=C1
InChIInChI=1S/C9H12O3S/c1-2-12-9(10)6-8-4-3-5-13(11)7-8/h3-5,7,11H,2,6H2,1H3
InChIKeyRPTLEQHSXVADMT-UHFFFAOYSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenylacetate
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ethyl 2-phenylacetate;hydrate
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2-amino-4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 70297607
ethyl 2-(thionin-2-yl)acetate
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ethyl 2-(2-ethylphenyl)acetate
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4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 159092743
2-(2-ethoxy-2-oxoethyl)-4-methylfuran-3-carboxylic acid
CID 67511171
9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid
CID 174485595
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
CID 11358513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxythiopyran-3-yl)acetate?
The IUPAC name of ethyl 2-(1-hydroxythiopyran-3-yl)acetate (CID 163939475) is ethyl 2-(1-hydroxythiopyran-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-hydroxythiopyran-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-hydroxythiopyran-3-yl)acetate is CCOC(=O)CC1=CS(O)=CC=C1.
What is the InChIKey of ethyl 2-(1-hydroxythiopyran-3-yl)acetate?
The InChIKey is RPTLEQHSXVADMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-12-9(10)6-8-4-3-5-13(11)7-8/h3-5,7,11H,2,6H2,1H3.
What are the key properties of ethyl 2-(1-hydroxythiopyran-3-yl)acetate?
ethyl 2-(1-hydroxythiopyran-3-yl)acetate has a molecular weight of 200.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxythiopyran-3-yl)acetate is sourced from PubChem (CID 163939475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).