tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate

C11H20O3S — CID 54184196

IUPACtert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CS[C@](C)(CO)C1
InChIInChI=1S/C11H20O3S/c1-10(2,3)14-9(13)8-5-11(4,7-12)15-6-8/h8,12H,5-7H2,1-4H3/t8-,11+/m1/s1
InChIKeyPDYGWFINIWUOKX-KCJUWKMLSA-N
MW232.34 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate

tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate (PubChem CID 54184196) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate
PubChem CID54184196
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nametert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CS[C@](C)(CO)C1
InChIInChI=1S/C11H20O3S/c1-10(2,3)14-9(13)8-5-11(4,7-12)15-6-8/h8,12H,5-7H2,1-4H3/t8-,11+/m1/s1
InChIKeyPDYGWFINIWUOKX-KCJUWKMLSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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

Analyze tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate
CID 19096297
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
CID 59593712
tert-butyl thiane-4-carboxylate
CID 118666343
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl 3-(2-hydroxyethyl)cyclobutane-1-carboxylate
CID 140895666
tert-butyl spiro[2.4]heptane-6-carboxylate
CID 141217808
trans-(1S,3R)-1-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 69457377

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate (CID 54184196) is tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate is CC(C)(C)OC(=O)[C@H]1CS[C@](C)(CO)C1.
What is the InChIKey of tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate?
The InChIKey is PDYGWFINIWUOKX-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H20O3S/c1-10(2,3)14-9(13)8-5-11(4,7-12)15-6-8/h8,12H,5-7H2,1-4H3/t8-,11+/m1/s1.
What are the key properties of tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate?
tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate has a molecular weight of 232.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate is sourced from PubChem (CID 54184196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).