4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine

C11H15BrClNO2S — CID 112656171

IUPAC4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine
SMILESCC(C)(C(Br)Cc1ccncc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H15BrClNO2S/c1-11(2,17(3,15)16)10(12)6-8-4-5-14-7-9(8)13/h4-5,7,10H,6H2,1-3H3
InChIKeyMYELNFJUNGYUQO-UHFFFAOYSA-N
MW340.67 g/mol
LogP2.86
Rot. Bonds4

About 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine

4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine (PubChem CID 112656171) has the molecular formula C11H15BrClNO2S and a molecular weight of 340.67 g/mol. Its IUPAC name is 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine.

Molecular Properties

Compound Name4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine
PubChem CID112656171
Molecular FormulaC11H15BrClNO2S
Molecular Weight340.67 g/mol
Exact Mass338.97
IUPAC Name4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine
SMILESCC(C)(C(Br)Cc1ccncc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H15BrClNO2S/c1-11(2,17(3,15)16)10(12)6-8-4-5-14-7-9(8)13/h4-5,7,10H,6H2,1-3H3
InChIKeyMYELNFJUNGYUQO-UHFFFAOYSA-N
XLogP2.86
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.67
LogP ≤ 52.86
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

4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
CID 112656202
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
1-(3-chloro-4-pyridinyl)-3-methylbutane-2,3-diol
CID 103449011
4-(2-bromohexyl)-3-chloropyridine
CID 112656103
3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine
CID 112655993
3-chloro-4-(2-chloro-3,3,3-trifluoropropyl)pyridine
CID 112655896
1-(3-chloro-4-pyridinyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197915
1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-2-amine
CID 103027370
4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine
CID 66453084
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
CID 130705947
1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724281
4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine?
The IUPAC name of 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine (CID 112656171) is 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine.
What is the SMILES notation for 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine?
The canonical SMILES for 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine is CC(C)(C(Br)Cc1ccncc1Cl)S(C)(=O)=O.
What is the InChIKey of 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine?
The InChIKey is MYELNFJUNGYUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2S/c1-11(2,17(3,15)16)10(12)6-8-4-5-14-7-9(8)13/h4-5,7,10H,6H2,1-3H3.
What are the key properties of 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine?
4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine has a molecular weight of 340.67 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine is sourced from PubChem (CID 112656171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).