ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate

C10H18O5S — CID 63166215

IUPACethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate
SMILESCCOC(=O)C(CC)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-3-8(9(11)15-4-2)10(12)5-6-16(13,14)7-10/h8,12H,3-7H2,1-2H3
InChIKeyHQCFYPXUDPXCFP-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.13
Rot. Bonds4

About ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate

ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate (PubChem CID 63166215) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate
PubChem CID63166215
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Nameethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate
SMILESCCOC(=O)C(CC)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-3-8(9(11)15-4-2)10(12)5-6-16(13,14)7-10/h8,12H,3-7H2,1-2H3
InChIKeyHQCFYPXUDPXCFP-UHFFFAOYSA-N
XLogP0.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate?
The IUPAC name of ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate (CID 63166215) is ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate?
The canonical SMILES for ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate is CCOC(=O)C(CC)C1(O)CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate?
The InChIKey is HQCFYPXUDPXCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-3-8(9(11)15-4-2)10(12)5-6-16(13,14)7-10/h8,12H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate?
ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate has a molecular weight of 250.32 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate is sourced from PubChem (CID 63166215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).