2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine

C11H16ClNO2S — CID 104522952

IUPAC2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine
SMILESCC(c1ccccn1)C(Cl)C(C)S(C)(=O)=O
InChIInChI=1S/C11H16ClNO2S/c1-8(10-6-4-5-7-13-10)11(12)9(2)16(3,14)15/h4-9,11H,1-3H3
InChIKeyMBXIWAICRIOHSM-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.23
Rot. Bonds4

About 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine

2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine (PubChem CID 104522952) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine
PubChem CID104522952
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine
SMILESCC(c1ccccn1)C(Cl)C(C)S(C)(=O)=O
InChIInChI=1S/C11H16ClNO2S/c1-8(10-6-4-5-7-13-10)11(12)9(2)16(3,14)15/h4-9,11H,1-3H3
InChIKeyMBXIWAICRIOHSM-UHFFFAOYSA-N
XLogP2.23
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.23
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-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
(1R)-1-pyridin-2-ylethanesulfonamide
CID 94347246
1-methylsulfonyl-3-pyridin-2-ylbutan-2-amine
CID 66448366
2-(3-bromo-4-methylsulfonylbutan-2-yl)pyridine
CID 66453564
2-methyl-2-methylsulfonyl-4-pyridin-2-ylpentan-3-amine
CID 66447009
N-(1-pyridin-2-ylethyl)methanesulfonamide
CID 60681407
(1S)-N-methyl-1-pyridin-2-ylethanesulfonamide
CID 97167945
[(1S)-1-pyridin-2-ylethyl] methanesulfonate
CID 11790238
(3R)-3-pyridin-2-ylbutan-2-amine
CID 140704268
(1S,2S)-1-pyridin-2-ylpropane-1,2-diol
CID 28766943
N-methyl-3-methylsulfonyl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 56790019
methylsulfonyl 2-amino-2-pyridin-2-ylacetate
CID 174813905

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine?
The IUPAC name of 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine (CID 104522952) is 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine is CC(c1ccccn1)C(Cl)C(C)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine?
The InChIKey is MBXIWAICRIOHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-8(10-6-4-5-7-13-10)11(12)9(2)16(3,14)15/h4-9,11H,1-3H3.
What are the key properties of 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine?
2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine has a molecular weight of 261.77 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine is sourced from PubChem (CID 104522952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).