ethyl 2-(2H-thiopyran-4-yl)acetate

C9H12O2S — CID 127256704

IUPACethyl 2-(2H-thiopyran-4-yl)acetate
SMILESCCOC(=O)CC1=CCSC=C1
InChIInChI=1S/C9H12O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h3-5H,2,6-7H2,1H3
InChIKeySXCXGDVGNGEXMF-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.13
Rot. Bonds3

About ethyl 2-(2H-thiopyran-4-yl)acetate

ethyl 2-(2H-thiopyran-4-yl)acetate (PubChem CID 127256704) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is ethyl 2-(2H-thiopyran-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2H-thiopyran-4-yl)acetate
PubChem CID127256704
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Nameethyl 2-(2H-thiopyran-4-yl)acetate
SMILESCCOC(=O)CC1=CCSC=C1
InChIInChI=1S/C9H12O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h3-5H,2,6-7H2,1H3
InChIKeySXCXGDVGNGEXMF-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2H-thiopyran-4-yl)acetate?
The IUPAC name of ethyl 2-(2H-thiopyran-4-yl)acetate (CID 127256704) is ethyl 2-(2H-thiopyran-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2H-thiopyran-4-yl)acetate?
The canonical SMILES for ethyl 2-(2H-thiopyran-4-yl)acetate is CCOC(=O)CC1=CCSC=C1.
What is the InChIKey of ethyl 2-(2H-thiopyran-4-yl)acetate?
The InChIKey is SXCXGDVGNGEXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(2H-thiopyran-4-yl)acetate?
ethyl 2-(2H-thiopyran-4-yl)acetate has a molecular weight of 184.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2H-thiopyran-4-yl)acetate is sourced from PubChem (CID 127256704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).