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

C10H18O3S — CID 176838276

IUPACmethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate
SMILESCOC(=O)C(C)(C)C(O)C1CCSC1
InChIInChI=1S/C10H18O3S/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h7-8,11H,4-6H2,1-3H3
InChIKeyHLBNDNUPUJXCPA-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.30
Rot. Bonds3

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

methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate (PubChem CID 176838276) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate
PubChem CID176838276
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate
SMILESCOC(=O)C(C)(C)C(O)C1CCSC1
InChIInChI=1S/C10H18O3S/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h7-8,11H,4-6H2,1-3H3
InChIKeyHLBNDNUPUJXCPA-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(thiolan-3-yl)propanoate
CID 176838406
methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
CID 107133426
methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
methyl 2-(1-cyclopropylethylamino)-2-methylpropanoate
CID 43726079
methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107167949
4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid
CID 107133425
methyl 2-[[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-2-methylpropanoate
CID 95629912
ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
CID 107133579
methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
CID 117238166
2-(ethylamino)-2-(thiolan-3-yl)acetic acid
CID 107132983
2-ethoxy-2-(thiolan-3-yl)acetic acid
CID 107133941

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate?
The IUPAC name of methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate (CID 176838276) is methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate?
The canonical SMILES for methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate is COC(=O)C(C)(C)C(O)C1CCSC1.
What is the InChIKey of methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate?
The InChIKey is HLBNDNUPUJXCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h7-8,11H,4-6H2,1-3H3.
What are the key properties of methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate?
methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate has a molecular weight of 218.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate is sourced from PubChem (CID 176838276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).