3-ethoxy-2H-thiopyran-5-one

C7H10O2S — CID 11194474

IUPAC3-ethoxy-2H-thiopyran-5-one
SMILESCCOC1=CC(=O)CSC1
InChIInChI=1S/C7H10O2S/c1-2-9-7-3-6(8)4-10-5-7/h3H,2,4-5H2,1H3
InChIKeyNCIAUXWJCAXQBC-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.22
Rot. Bonds2

About 3-ethoxy-2H-thiopyran-5-one

3-ethoxy-2H-thiopyran-5-one (PubChem CID 11194474) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3-ethoxy-2H-thiopyran-5-one.

Molecular Properties

Compound Name3-ethoxy-2H-thiopyran-5-one
PubChem CID11194474
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3-ethoxy-2H-thiopyran-5-one
SMILESCCOC1=CC(=O)CSC1
InChIInChI=1S/C7H10O2S/c1-2-9-7-3-6(8)4-10-5-7/h3H,2,4-5H2,1H3
InChIKeyNCIAUXWJCAXQBC-UHFFFAOYSA-N
XLogP1.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2H-thiopyran-5-one?
The IUPAC name of 3-ethoxy-2H-thiopyran-5-one (CID 11194474) is 3-ethoxy-2H-thiopyran-5-one.
What is the SMILES notation for 3-ethoxy-2H-thiopyran-5-one?
The canonical SMILES for 3-ethoxy-2H-thiopyran-5-one is CCOC1=CC(=O)CSC1.
What is the InChIKey of 3-ethoxy-2H-thiopyran-5-one?
The InChIKey is NCIAUXWJCAXQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-2-9-7-3-6(8)4-10-5-7/h3H,2,4-5H2,1H3.
What are the key properties of 3-ethoxy-2H-thiopyran-5-one?
3-ethoxy-2H-thiopyran-5-one has a molecular weight of 158.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2H-thiopyran-5-one is sourced from PubChem (CID 11194474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).