tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate

C10H18O5S — CID 115046716

IUPACtert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-9(2,3)15-8(11)6-10(12)4-5-16(13,14)7-10/h12H,4-7H2,1-3H3
InChIKeyTUNZOGOESYBNMD-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.27
Rot. Bonds2

About tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate

tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate (PubChem CID 115046716) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
PubChem CID115046716
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Nametert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-9(2,3)15-8(11)6-10(12)4-5-16(13,14)7-10/h12H,4-7H2,1-3H3
InChIKeyTUNZOGOESYBNMD-UHFFFAOYSA-N
XLogP0.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2,2-difluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
CID 63166260
2,2-Difluoro-2-(3-hydroxy-1,1-dioxo-1lambda6-thiolan-3-yl)acetic acid
CID 63166308
2-Fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetic acid
CID 79366903
Ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 79367021
Ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
CID 79367482
Methyl 2,2-difluoro-2-(3-hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)acetate
CID 131364625
2-(3-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)acetic acid
CID 63166174
Tert-butyl 2-(3-hydroxytetrahydrothiophen-3-yl)acetate
CID 115030938
Tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate
CID 134442505
Tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane
CID 142327847
2-[(3R)-3-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
CID 175722723
Ethyl 2-(4-hydroxy-1,1-dioxo-1lambda6-thian-4-yl)acetate
CID 62393802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate (CID 115046716) is tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate is CC(C)(C)OC(=O)CC1(O)CCS(=O)(=O)C1.
What is the InChIKey of tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The InChIKey is TUNZOGOESYBNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-9(2,3)15-8(11)6-10(12)4-5-16(13,14)7-10/h12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate?
tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate has a molecular weight of 250.32 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 115046716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).