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

C12H22O3S — CID 107133429

IUPACbutyl 4-hydroxy-4-(thiolan-3-yl)butanoate
SMILESCCCCOC(=O)CCC(O)C1CCSC1
InChIInChI=1S/C12H22O3S/c1-2-3-7-15-12(14)5-4-11(13)10-6-8-16-9-10/h10-11,13H,2-9H2,1H3
InChIKeyMXYAFRVZJJSARL-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.22
Rot. Bonds7

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

butyl 4-hydroxy-4-(thiolan-3-yl)butanoate (PubChem CID 107133429) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is butyl 4-hydroxy-4-(thiolan-3-yl)butanoate.

Molecular Properties

Compound Namebutyl 4-hydroxy-4-(thiolan-3-yl)butanoate
PubChem CID107133429
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namebutyl 4-hydroxy-4-(thiolan-3-yl)butanoate
SMILESCCCCOC(=O)CCC(O)C1CCSC1
InChIInChI=1S/C12H22O3S/c1-2-3-7-15-12(14)5-4-11(13)10-6-8-16-9-10/h10-11,13H,2-9H2,1H3
InChIKeyMXYAFRVZJJSARL-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Trimethyl-lambda4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 142851137
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
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
CID 17846400
4-Tert-butoxycarbonyl-2-(2-hydroxyethyl)tetrahydrothiophene
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 butyl 4-hydroxy-4-(thiolan-3-yl)butanoate?
The IUPAC name of butyl 4-hydroxy-4-(thiolan-3-yl)butanoate (CID 107133429) is butyl 4-hydroxy-4-(thiolan-3-yl)butanoate.
What is the SMILES notation for butyl 4-hydroxy-4-(thiolan-3-yl)butanoate?
The canonical SMILES for butyl 4-hydroxy-4-(thiolan-3-yl)butanoate is CCCCOC(=O)CCC(O)C1CCSC1.
What is the InChIKey of butyl 4-hydroxy-4-(thiolan-3-yl)butanoate?
The InChIKey is MXYAFRVZJJSARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-3-7-15-12(14)5-4-11(13)10-6-8-16-9-10/h10-11,13H,2-9H2,1H3.
What are the key properties of butyl 4-hydroxy-4-(thiolan-3-yl)butanoate?
butyl 4-hydroxy-4-(thiolan-3-yl)butanoate has a molecular weight of 246.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-4-(thiolan-3-yl)butanoate is sourced from PubChem (CID 107133429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).