4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid

C9H16O3S — CID 107133425

IUPAC4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid
SMILESCC(CC(=O)O)C(O)C1CCSC1
InChIInChI=1S/C9H16O3S/c1-6(4-8(10)11)9(12)7-2-3-13-5-7/h6-7,9,12H,2-5H2,1H3,(H,10,11)
InChIKeyUFOMVJGBAWTOML-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.21
Rot. Bonds4

About 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid

4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid (PubChem CID 107133425) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid
PubChem CID107133425
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid
SMILESCC(CC(=O)O)C(O)C1CCSC1
InChIInChI=1S/C9H16O3S/c1-6(4-8(10)11)9(12)7-2-3-13-5-7/h6-7,9,12H,2-5H2,1H3,(H,10,11)
InChIKeyUFOMVJGBAWTOML-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
CID 107133426
4,4-difluoro-3-(thiolan-3-yl)butanoic acid
CID 115026877
3-cyclopropyl-3-(thian-4-yl)propanoic acid
CID 112709362
ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
CID 107133579
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
3-methoxy-3-(thian-3-yl)propanoic acid
CID 105456718
3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid
CID 82776779
2-ethoxy-2-(thiolan-3-yl)acetic acid
CID 107133941
2-(ethylamino)-2-(thiolan-3-yl)acetic acid
CID 107132983
3-(dimethylamino)-2-(thiolan-3-yl)propanoic acid
CID 117238110
methyl 2-(thiolan-3-yl)propanoate
CID 176838406
3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid
CID 81046609

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid?
The IUPAC name of 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid (CID 107133425) is 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid.
What is the SMILES notation for 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid?
The canonical SMILES for 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid is CC(CC(=O)O)C(O)C1CCSC1.
What is the InChIKey of 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid?
The InChIKey is UFOMVJGBAWTOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(4-8(10)11)9(12)7-2-3-13-5-7/h6-7,9,12H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid?
4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid is sourced from PubChem (CID 107133425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).