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

C11H20O3S — CID 107133430

IUPACpropyl 4-hydroxy-4-(thiolan-3-yl)butanoate
SMILESCCCOC(=O)CCC(O)C1CCSC1
InChIInChI=1S/C11H20O3S/c1-2-6-14-11(13)4-3-10(12)9-5-7-15-8-9/h9-10,12H,2-8H2,1H3
InChIKeyYPJXGSAGIPKUOK-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.83
Rot. Bonds6

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

propyl 4-hydroxy-4-(thiolan-3-yl)butanoate (PubChem CID 107133430) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is propyl 4-hydroxy-4-(thiolan-3-yl)butanoate.

Molecular Properties

Compound Namepropyl 4-hydroxy-4-(thiolan-3-yl)butanoate
PubChem CID107133430
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namepropyl 4-hydroxy-4-(thiolan-3-yl)butanoate
SMILESCCCOC(=O)CCC(O)C1CCSC1
InChIInChI=1S/C11H20O3S/c1-2-6-14-11(13)4-3-10(12)9-5-7-15-8-9/h9-10,12H,2-8H2,1H3
InChIKeyYPJXGSAGIPKUOK-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

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CID 142851137
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Thioacetic acid S-((2R,4R)-4-heptyl-5-oxo-tetrahydrofuran-2-ylmethyl)ester
CID 11254299
3-[2-(2-Carboxyethyl)-4-methyl-1,3-oxathiolan-2-yl]propanoic acid
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CID 19096297
Tert-butyl 5-(2-hydroxyethyl)thiolane-2-carboxylate
CID 19096316
Methyl 1-oxa-4-thiaspiro[4.5]decane-7-carboxylate
CID 21837529
tert-butyl (2S,5R)-5-(2-hydroxyethyl)thiolane-2-carboxylate
CID 54398170
trans-5-Tert-butoxycarbonyl-2-(2-hydroxyethyl)tetrahydrothiophene
CID 54398171
S-[[(2R,4S)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 57195740
S-[[(2R,4S)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate
CID 57242719
S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate
CID 57248618

Frequently Asked Questions

What is the IUPAC name of propyl 4-hydroxy-4-(thiolan-3-yl)butanoate?
The IUPAC name of propyl 4-hydroxy-4-(thiolan-3-yl)butanoate (CID 107133430) is propyl 4-hydroxy-4-(thiolan-3-yl)butanoate.
What is the SMILES notation for propyl 4-hydroxy-4-(thiolan-3-yl)butanoate?
The canonical SMILES for propyl 4-hydroxy-4-(thiolan-3-yl)butanoate is CCCOC(=O)CCC(O)C1CCSC1.
What is the InChIKey of propyl 4-hydroxy-4-(thiolan-3-yl)butanoate?
The InChIKey is YPJXGSAGIPKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-6-14-11(13)4-3-10(12)9-5-7-15-8-9/h9-10,12H,2-8H2,1H3.
What are the key properties of propyl 4-hydroxy-4-(thiolan-3-yl)butanoate?
propyl 4-hydroxy-4-(thiolan-3-yl)butanoate has a molecular weight of 232.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-hydroxy-4-(thiolan-3-yl)butanoate is sourced from PubChem (CID 107133430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).