S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate

C9H17NO2S — CID 178107461

IUPACS-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1CC[C@@](C)(O)CN1
InChIInChI=1S/C9H17NO2S/c1-7(11)13-5-8-3-4-9(2,12)6-10-8/h8,10,12H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyRDCZBMLSRZTGHO-RKDXNWHRSA-N
MW203.31 g/mol
LogP0.77
Rot. Bonds2

About S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate

S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate (PubChem CID 178107461) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate
PubChem CID178107461
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameS-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1CC[C@@](C)(O)CN1
InChIInChI=1S/C9H17NO2S/c1-7(11)13-5-8-3-4-9(2,12)6-10-8/h8,10,12H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyRDCZBMLSRZTGHO-RKDXNWHRSA-N
XLogP0.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate 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

3-[(Propan-2-ylamino)methyl]thian-3-ol
CID 177955386
1-[(Thian-4-ylamino)methyl]cyclopentan-1-ol
CID 63932057
1-[(Thian-3-ylamino)methyl]cyclopentan-1-ol
CID 65107010
2,4-Dimethyl-1-(thian-3-ylamino)pentan-2-ol
CID 66179101
2,4-Dimethyl-1-(thian-4-ylamino)pentan-2-ol
CID 66179891
3-[1-(Ethylamino)ethyl]-5,5-dimethylthian-3-ol
CID 79946812
1-[[(4,4-Dimethylthian-3-yl)amino]methyl]cyclopentan-1-ol
CID 79949058
3-[1-(Ethylamino)ethyl]-2-methylthian-3-ol
CID 79952256
2-Methyl-1-[(2-methylthian-3-yl)amino]butan-2-ol
CID 79956701
1-[[(2-Methylthian-3-yl)amino]methyl]cyclopentan-1-ol
CID 79956789
1-[[(2-Methylthian-3-yl)amino]methyl]cyclohexan-1-ol
CID 79956790
2,4-Dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol
CID 79957062

Frequently Asked Questions

What is the IUPAC name of S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate (CID 178107461) is S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate is CC(=O)SC[C@H]1CC[C@@](C)(O)CN1.
What is the InChIKey of S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate?
The InChIKey is RDCZBMLSRZTGHO-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(11)13-5-8-3-4-9(2,12)6-10-8/h8,10,12H,3-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate?
S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate has a molecular weight of 203.31 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate is sourced from PubChem (CID 178107461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).