1-chloro-3-propan-2-ylsulfonyl-2H-pyridine

C8H12ClNO2S — CID 19766754

IUPAC1-chloro-3-propan-2-ylsulfonyl-2H-pyridine
SMILESCC(C)S(=O)(=O)C1=CC=CN(Cl)C1
InChIInChI=1S/C8H12ClNO2S/c1-7(2)13(11,12)8-4-3-5-10(9)6-8/h3-5,7H,6H2,1-2H3
InChIKeyXIFNLXVZALJBSO-UHFFFAOYSA-N
MW221.71 g/mol
LogP1.68
Rot. Bonds2

About 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine

1-chloro-3-propan-2-ylsulfonyl-2H-pyridine (PubChem CID 19766754) has the molecular formula C8H12ClNO2S and a molecular weight of 221.71 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine.

Molecular Properties

Compound Name1-chloro-3-propan-2-ylsulfonyl-2H-pyridine
PubChem CID19766754
Molecular FormulaC8H12ClNO2S
Molecular Weight221.71 g/mol
Exact Mass221.03
IUPAC Name1-chloro-3-propan-2-ylsulfonyl-2H-pyridine
SMILESCC(C)S(=O)(=O)C1=CC=CN(Cl)C1
InChIInChI=1S/C8H12ClNO2S/c1-7(2)13(11,12)8-4-3-5-10(9)6-8/h3-5,7H,6H2,1-2H3
InChIKeyXIFNLXVZALJBSO-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine?
The IUPAC name of 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine (CID 19766754) is 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine.
What is the SMILES notation for 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine?
The canonical SMILES for 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine is CC(C)S(=O)(=O)C1=CC=CN(Cl)C1.
What is the InChIKey of 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine?
The InChIKey is XIFNLXVZALJBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2S/c1-7(2)13(11,12)8-4-3-5-10(9)6-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine?
1-chloro-3-propan-2-ylsulfonyl-2H-pyridine has a molecular weight of 221.71 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-ylsulfonyl-2H-pyridine is sourced from PubChem (CID 19766754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).