tert-butyl 2-(3-hydroxythiolan-3-yl)acetate

C10H18O3S — CID 115030938

IUPACtert-butyl 2-(3-hydroxythiolan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCSC1
InChIInChI=1S/C10H18O3S/c1-9(2,3)13-8(11)6-10(12)4-5-14-7-10/h12H,4-7H2,1-3H3
InChIKeyLQKMLFCOMHXGOW-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.59
Rot. Bonds2

About tert-butyl 2-(3-hydroxythiolan-3-yl)acetate

tert-butyl 2-(3-hydroxythiolan-3-yl)acetate (PubChem CID 115030938) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxythiolan-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxythiolan-3-yl)acetate
PubChem CID115030938
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nametert-butyl 2-(3-hydroxythiolan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCSC1
InChIInChI=1S/C10H18O3S/c1-9(2,3)13-8(11)6-10(12)4-5-14-7-10/h12H,4-7H2,1-3H3
InChIKeyLQKMLFCOMHXGOW-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-hydroxythiolan-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 3-hydroxy-3-methyl-tetrahydrothiophene-2-carboxylate
CID 379625
Ethyl 2,2-difluoro-2-(3-hydroxythiolan-3-yl)acetate
CID 62396193
2-Fluoro-2-(3-hydroxythiolan-3-yl)acetic acid
CID 79366172
Ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate
CID 79366381
Ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthiolan-3-yl)acetate
CID 108425260
2,2-Difluoro-2-(3-hydroxy-2-methylthiolan-3-yl)acetic acid
CID 108425266
2-Fluoro-2-(3-hydroxy-2-methylthiolan-3-yl)acetic acid
CID 108425271
Ethyl 2-fluoro-2-(3-hydroxy-2-methylthiolan-3-yl)acetate
CID 108425272
4-Pentoxythiolane-3-carboxylic acid
CID 18952876
3-(2,2-Dimethylpropanoyloxy)thiolane-2-carboxylic acid
CID 18952882
3-Butoxythiolane-2-carboxylic acid
CID 18952899
3-Pentanoyloxythiolane-2-carboxylic acid
CID 18952906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxythiolan-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3-hydroxythiolan-3-yl)acetate (CID 115030938) is tert-butyl 2-(3-hydroxythiolan-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-hydroxythiolan-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-hydroxythiolan-3-yl)acetate is CC(C)(C)OC(=O)CC1(O)CCSC1.
What is the InChIKey of tert-butyl 2-(3-hydroxythiolan-3-yl)acetate?
The InChIKey is LQKMLFCOMHXGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-9(2,3)13-8(11)6-10(12)4-5-14-7-10/h12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-hydroxythiolan-3-yl)acetate?
tert-butyl 2-(3-hydroxythiolan-3-yl)acetate has a molecular weight of 218.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxythiolan-3-yl)acetate is sourced from PubChem (CID 115030938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).