(3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine

C10H18BrNO2S — CID 23584708

IUPAC(3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine
SMILESC[C@H]1CN(S(=O)(=O)C(C)(C)C)CC=C1Br
InChIInChI=1S/C10H18BrNO2S/c1-8-7-12(6-5-9(8)11)15(13,14)10(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m0/s1
InChIKeyHFEKLCKFIDYIQH-QMMMGPOBSA-N
MW296.23 g/mol
LogP2.35
Rot. Bonds1

About (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine

(3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine (PubChem CID 23584708) has the molecular formula C10H18BrNO2S and a molecular weight of 296.23 g/mol. Its IUPAC name is (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine
PubChem CID23584708
Molecular FormulaC10H18BrNO2S
Molecular Weight296.23 g/mol
Exact Mass295.02
IUPAC Name(3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine
SMILESC[C@H]1CN(S(=O)(=O)C(C)(C)C)CC=C1Br
InChIInChI=1S/C10H18BrNO2S/c1-8-7-12(6-5-9(8)11)15(13,14)10(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m0/s1
InChIKeyHFEKLCKFIDYIQH-QMMMGPOBSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine (CID 23584708) is (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine is C[C@H]1CN(S(=O)(=O)C(C)(C)C)CC=C1Br.
What is the InChIKey of (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is HFEKLCKFIDYIQH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18BrNO2S/c1-8-7-12(6-5-9(8)11)15(13,14)10(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine?
(3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 296.23 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-bromo-1-tert-butylsulfonyl-3-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 23584708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).