tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate

C12H22O5S — CID 118666505

IUPACtert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCO)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22O5S/c1-11(2,3)17-10(14)12(4-7-13)5-8-18(15,16)9-6-12/h13H,4-9H2,1-3H3
InChIKeyQAESRPIGKJARBO-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.91
Rot. Bonds3

About tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate

tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate (PubChem CID 118666505) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
PubChem CID118666505
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Nametert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCO)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22O5S/c1-11(2,3)17-10(14)12(4-7-13)5-8-18(15,16)9-6-12/h13H,4-9H2,1-3H3
InChIKeyQAESRPIGKJARBO-UHFFFAOYSA-N
XLogP0.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate (CID 118666505) is tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate is CC(C)(C)OC(=O)C1(CCO)CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate?
The InChIKey is QAESRPIGKJARBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-11(2,3)17-10(14)12(4-7-13)5-8-18(15,16)9-6-12/h13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate?
tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-hydroxyethyl)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 118666505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).