methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate

C10H18O3S — CID 107133426

IUPACmethyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
SMILESCOC(=O)CC(C)C(O)C1CCSC1
InChIInChI=1S/C10H18O3S/c1-7(5-9(11)13-2)10(12)8-3-4-14-6-8/h7-8,10,12H,3-6H2,1-2H3
InChIKeyYRGRDPWCZAEHLK-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.30
Rot. Bonds4

About methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate

methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate (PubChem CID 107133426) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
PubChem CID107133426
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
SMILESCOC(=O)CC(C)C(O)C1CCSC1
InChIInChI=1S/C10H18O3S/c1-7(5-9(11)13-2)10(12)8-3-4-14-6-8/h7-8,10,12H,3-6H2,1-2H3
InChIKeyYRGRDPWCZAEHLK-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 3-(thiolan-3-yl)butanoate
CID 176838272
4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid
CID 107133425
methyl 2-(thiolan-3-yl)propanoate
CID 176838406
methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
CID 107133579
methyl 3-hydroxy-2,2-dimethyl-3-(thiolan-3-yl)propanoate
CID 176838276
methyl 3-cyclopropyl-3-methoxypropanoate
CID 10313241
methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
CID 71755746
ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate
CID 107133637
3-methoxy-3-(thian-3-yl)propanoic acid
CID 105456718
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate
CID 148778658

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate?
The IUPAC name of methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate (CID 107133426) is methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate.
What is the SMILES notation for methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate?
The canonical SMILES for methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate is COC(=O)CC(C)C(O)C1CCSC1.
What is the InChIKey of methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate?
The InChIKey is YRGRDPWCZAEHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-7(5-9(11)13-2)10(12)8-3-4-14-6-8/h7-8,10,12H,3-6H2,1-2H3.
What are the key properties of methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate?
methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate has a molecular weight of 218.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate is sourced from PubChem (CID 107133426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).