2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C12H23NO2S — CID 96537967

IUPAC2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CS[C@H](C)[C@@H](C)O)CC1
InChIInChI=1S/C12H23NO2S/c1-9-4-6-13(7-5-9)12(15)8-16-11(3)10(2)14/h9-11,14H,4-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyCHYWIIZHXRUIMI-GHMZBOCLSA-N
MW245.39 g/mol
LogP1.75
Rot. Bonds4

About 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 96537967) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID96537967
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CS[C@H](C)[C@@H](C)O)CC1
InChIInChI=1S/C12H23NO2S/c1-9-4-6-13(7-5-9)12(15)8-16-11(3)10(2)14/h9-11,14H,4-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyCHYWIIZHXRUIMI-GHMZBOCLSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 103705549
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 103895763
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate
CID 21490093
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 64915687
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone
CID 107771448
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone
CID 71995425
2-[2-hydroxypropyl(methyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 62332786
2-bromo-1-(4-methylpiperidin-1-yl)ethanone
CID 52984046
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
1-[2-(3-methylbutan-2-ylsulfanyl)acetyl]piperidine-4-carbohydrazide
CID 107760970
(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 93031221

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 96537967) is 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CS[C@H](C)[C@@H](C)O)CC1.
What is the InChIKey of 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is CHYWIIZHXRUIMI-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9-4-6-13(7-5-9)12(15)8-16-11(3)10(2)14/h9-11,14H,4-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 245.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 96537967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).