ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate

C11H20O3S — CID 176838288

IUPACethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)C(O)C1CCCS1
InChIInChI=1S/C11H20O3S/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8/h8-9,12H,4-7H2,1-3H3
InChIKeyVPMBNIGAJGDCDK-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.83
Rot. Bonds4

About ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate

ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate (PubChem CID 176838288) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate
PubChem CID176838288
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nameethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)C(O)C1CCCS1
InChIInChI=1S/C11H20O3S/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8/h8-9,12H,4-7H2,1-3H3
InChIKeyVPMBNIGAJGDCDK-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate 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-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate
CID 134937719
Pnrplblnbofhdm-rkdxnwhrsa-
CID 11780802
methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 15680387
methyl (3S,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624920
methyl (3S,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624924
Heptyl 4-hydroxythiolane-3-carboxylate
CID 18952900
4-Octanoyloxythiolane-3-carboxylic acid
CID 18952901
4-Decanoyloxythiolane-3-carboxylic acid
CID 18952922
3-Heptoxythiolane-2-carboxylic acid
CID 18952931
Nonyl 4-hydroxythiolane-3-carboxylate
CID 18952955
3-Decanoyloxythiolane-2-carboxylic acid
CID 18952971
Decyl 3-hydroxythiolane-2-carboxylate
CID 18952977

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate?
The IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate (CID 176838288) is ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate is CCOC(=O)C(C)(C)C(O)C1CCCS1.
What is the InChIKey of ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate?
The InChIKey is VPMBNIGAJGDCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8/h8-9,12H,4-7H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate?
ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate has a molecular weight of 232.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate is sourced from PubChem (CID 176838288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).