(3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one

C10H19NO2S2 — CID 92982578

IUPAC(3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one
SMILESCSC(SC)[C@@H](O)[C@@H]1CCCN(C)C1=O
InChIInChI=1S/C10H19NO2S2/c1-11-6-4-5-7(9(11)13)8(12)10(14-2)15-3/h7-8,10,12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyQHGUDEZGDACOAQ-YUMQZZPRSA-N
MW249.40 g/mol
LogP1.27
Rot. Bonds4

About (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one

(3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one (PubChem CID 92982578) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one
PubChem CID92982578
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name(3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one
SMILESCSC(SC)[C@@H](O)[C@@H]1CCCN(C)C1=O
InChIInChI=1S/C10H19NO2S2/c1-11-6-4-5-7(9(11)13)8(12)10(14-2)15-3/h7-8,10,12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyQHGUDEZGDACOAQ-YUMQZZPRSA-N
XLogP1.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one
CID 10933910
1-methyl-3-propan-2-ylpiperidin-2-one
CID 58763606
methane;(3R)-1-methyl-3-propan-2-ylpiperidin-2-one
CID 158640398
(3S)-3-amino-1-methylpiperidin-2-one
CID 67416126
(3S)-3-amino-1-methylazepan-2-one
CID 14003483
3-amino-1-methylazepan-2-one;hydrochloride
CID 67416250
tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate
CID 174587021
(8aS)-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
CID 59215769
3-amino-1-methylpyrrolidin-2-one;hydrochloride
CID 67280315
(1R)-1-[(2R)-1-methylpyrrolidin-2-yl]ethanol
CID 155904197
tert-butyl (3R)-1-methyl-2-oxopiperidine-3-carboxylate
CID 125474939
(3R)-4,4,4-trifluoro-3-hydroxy-N-[(3S)-1-methyl-2-oxopiperidin-3-yl]butanamide
CID 171676562

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one?
The IUPAC name of (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one (CID 92982578) is (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one.
What is the SMILES notation for (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one?
The canonical SMILES for (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one is CSC(SC)[C@@H](O)[C@@H]1CCCN(C)C1=O.
What is the InChIKey of (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one?
The InChIKey is QHGUDEZGDACOAQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19NO2S2/c1-11-6-4-5-7(9(11)13)8(12)10(14-2)15-3/h7-8,10,12H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one?
(3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one has a molecular weight of 249.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-hydroxy-2,2-bis(methylsulfanyl)ethyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 92982578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).