ethyl 5-acetylthiolane-3-carboxylate

C9H14O3S — CID 158035495

IUPACethyl 5-acetylthiolane-3-carboxylate
SMILESCCOC(=O)C1CSC(C(C)=O)C1
InChIInChI=1S/C9H14O3S/c1-3-12-9(11)7-4-8(6(2)10)13-5-7/h7-8H,3-5H2,1-2H3
InChIKeyYOCAKJKVTDRNRM-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds3

About ethyl 5-acetylthiolane-3-carboxylate

ethyl 5-acetylthiolane-3-carboxylate (PubChem CID 158035495) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 5-acetylthiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetylthiolane-3-carboxylate
PubChem CID158035495
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl 5-acetylthiolane-3-carboxylate
SMILESCCOC(=O)C1CSC(C(C)=O)C1
InChIInChI=1S/C9H14O3S/c1-3-12-9(11)7-4-8(6(2)10)13-5-7/h7-8H,3-5H2,1-2H3
InChIKeyYOCAKJKVTDRNRM-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetylthiolane-3-carboxylate?
The IUPAC name of ethyl 5-acetylthiolane-3-carboxylate (CID 158035495) is ethyl 5-acetylthiolane-3-carboxylate.
What is the SMILES notation for ethyl 5-acetylthiolane-3-carboxylate?
The canonical SMILES for ethyl 5-acetylthiolane-3-carboxylate is CCOC(=O)C1CSC(C(C)=O)C1.
What is the InChIKey of ethyl 5-acetylthiolane-3-carboxylate?
The InChIKey is YOCAKJKVTDRNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-12-9(11)7-4-8(6(2)10)13-5-7/h7-8H,3-5H2,1-2H3.
What are the key properties of ethyl 5-acetylthiolane-3-carboxylate?
ethyl 5-acetylthiolane-3-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetylthiolane-3-carboxylate is sourced from PubChem (CID 158035495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).