2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide

C13H18BrNO2S — CID 104522968

IUPAC2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide
SMILESCC(c1ccccn1)C(Br)C1CCCCS1(=O)=O
InChIInChI=1S/C13H18BrNO2S/c1-10(11-6-2-4-8-15-11)13(14)12-7-3-5-9-18(12,16)17/h2,4,6,8,10,12-13H,3,5,7,9H2,1H3
InChIKeyXHAAEHBXOPGBJE-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.92
Rot. Bonds3

About 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide

2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide (PubChem CID 104522968) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide
PubChem CID104522968
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide
SMILESCC(c1ccccn1)C(Br)C1CCCCS1(=O)=O
InChIInChI=1S/C13H18BrNO2S/c1-10(11-6-2-4-8-15-11)13(14)12-7-3-5-9-18(12,16)17/h2,4,6,8,10,12-13H,3,5,7,9H2,1H3
InChIKeyXHAAEHBXOPGBJE-UHFFFAOYSA-N
XLogP2.92
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-bromo-1-(oxan-3-yl)propan-2-yl]pyridine
CID 66455508
2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
1-cyclopentyl-2-pyridin-2-ylpropan-1-amine
CID 66448564
1-(1,1-dioxothiolan-3-yl)-2-pyridin-2-ylpropan-1-ol
CID 66460317
1-cyclooctyl-2-pyridin-2-ylpropan-1-amine
CID 66448173
2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine
CID 66453780
2-[(1S)-1-cyclohexylethyl]pyridine
CID 130409266
1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
CID 43511597
1-cyclohexyl-3-pyridin-2-ylbutan-2-amine
CID 66448950
2-[3-bromo-4-(oxolan-2-yl)butan-2-yl]pyridine
CID 66453344
N-[(1S)-1-pyridin-2-ylethyl]cyclododecanamine
CID 29052683
N-[(1S)-1-pyridin-2-ylethyl]cycloheptanamine
CID 28647798

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide?
The IUPAC name of 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide (CID 104522968) is 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide?
The canonical SMILES for 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide is CC(c1ccccn1)C(Br)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide?
The InChIKey is XHAAEHBXOPGBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10(11-6-2-4-8-15-11)13(14)12-7-3-5-9-18(12,16)17/h2,4,6,8,10,12-13H,3,5,7,9H2,1H3.
What are the key properties of 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide?
2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide has a molecular weight of 332.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide is sourced from PubChem (CID 104522968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).