ethyl 2-(thiane-2-carbonyl)butanoate

C12H20O3S — CID 80637005

IUPACethyl 2-(thiane-2-carbonyl)butanoate
SMILESCCOC(=O)C(CC)C(=O)C1CCCCS1
InChIInChI=1S/C12H20O3S/c1-3-9(12(14)15-4-2)11(13)10-7-5-6-8-16-10/h9-10H,3-8H2,1-2H3
InChIKeySRWPRXKFYUYTSB-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.43
Rot. Bonds5

About ethyl 2-(thiane-2-carbonyl)butanoate

ethyl 2-(thiane-2-carbonyl)butanoate (PubChem CID 80637005) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethyl 2-(thiane-2-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(thiane-2-carbonyl)butanoate
PubChem CID80637005
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Nameethyl 2-(thiane-2-carbonyl)butanoate
SMILESCCOC(=O)C(CC)C(=O)C1CCCCS1
InChIInChI=1S/C12H20O3S/c1-3-9(12(14)15-4-2)11(13)10-7-5-6-8-16-10/h9-10H,3-8H2,1-2H3
InChIKeySRWPRXKFYUYTSB-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thiane-2-carbonyl)butanoate?
The IUPAC name of ethyl 2-(thiane-2-carbonyl)butanoate (CID 80637005) is ethyl 2-(thiane-2-carbonyl)butanoate.
What is the SMILES notation for ethyl 2-(thiane-2-carbonyl)butanoate?
The canonical SMILES for ethyl 2-(thiane-2-carbonyl)butanoate is CCOC(=O)C(CC)C(=O)C1CCCCS1.
What is the InChIKey of ethyl 2-(thiane-2-carbonyl)butanoate?
The InChIKey is SRWPRXKFYUYTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-3-9(12(14)15-4-2)11(13)10-7-5-6-8-16-10/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(thiane-2-carbonyl)butanoate?
ethyl 2-(thiane-2-carbonyl)butanoate has a molecular weight of 244.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thiane-2-carbonyl)butanoate is sourced from PubChem (CID 80637005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).