(3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine

C8H17NO2S — CID 58714705

IUPAC(3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine
SMILESC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1C
InChIInChI=1S/C8H17NO2S/c1-7-4-5-9(6-8(7)2)12(3,10)11/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyRXVTXANRWGIPJW-JGVFFNPUSA-N
MW191.30 g/mol
LogP0.92
Rot. Bonds1

About (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine

(3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine (PubChem CID 58714705) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine
PubChem CID58714705
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name(3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine
SMILESC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1C
InChIInChI=1S/C8H17NO2S/c1-7-4-5-9(6-8(7)2)12(3,10)11/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyRXVTXANRWGIPJW-JGVFFNPUSA-N
XLogP0.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine?
The IUPAC name of (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine (CID 58714705) is (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine.
What is the SMILES notation for (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine?
The canonical SMILES for (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine is C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1C.
What is the InChIKey of (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine?
The InChIKey is RXVTXANRWGIPJW-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7-4-5-9(6-8(7)2)12(3,10)11/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine?
(3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine has a molecular weight of 191.30 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyl-1-methylsulfonylpiperidine is sourced from PubChem (CID 58714705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).