1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine

C9H17NO2S — CID 127000661

IUPAC1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine
SMILESCC(C)CS(=O)(=O)N1CC=CCC1
InChIInChI=1S/C9H17NO2S/c1-9(2)8-13(11,12)10-6-4-3-5-7-10/h3-4,9H,5-8H2,1-2H3
InChIKeyNEBATRAJOPKIFF-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.23
Rot. Bonds3

About 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine

1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine (PubChem CID 127000661) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine
PubChem CID127000661
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine
SMILESCC(C)CS(=O)(=O)N1CC=CCC1
InChIInChI=1S/C9H17NO2S/c1-9(2)8-13(11,12)10-6-4-3-5-7-10/h3-4,9H,5-8H2,1-2H3
InChIKeyNEBATRAJOPKIFF-UHFFFAOYSA-N
XLogP1.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-2,7-octadienyl-n-butanesulfonamide
CID 85561595
1-ethylsulfonyl-5-fluoro-3,6-dihydro-2H-pyridine
CID 126995975
5-fluoro-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 127000321
N-Methanesulfonyl-1,2,3,6-tetrahydro-pyridine
CID 13042965
N,N-diallyl-isobutylsulfonamide
CID 20324729
1-(Ethylsulfonyl)-1,2,3,6-tetrahydropyridine
CID 20828170
1-butylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 71263341
N-ethyl-N-[(Z)-pent-3-enyl]methanesulfonamide
CID 88991774
carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)
CID 90107511
1-(4-Methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine
CID 91611076
1-ethylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115766990
4-methyl-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 115766999

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine (CID 127000661) is 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine is CC(C)CS(=O)(=O)N1CC=CCC1.
What is the InChIKey of 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine?
The InChIKey is NEBATRAJOPKIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2)8-13(11,12)10-6-4-3-5-7-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine?
1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine has a molecular weight of 203.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 127000661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).