2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine

C9H13ClN2O2S — CID 66138555

IUPAC2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine
SMILESCc1ccnc(S(=O)(=O)C(C)CCCl)n1
InChIInChI=1S/C9H13ClN2O2S/c1-7-4-6-11-9(12-7)15(13,14)8(2)3-5-10/h4,6,8H,3,5H2,1-2H3
InChIKeyDCYILTGNIFLDRL-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.58
Rot. Bonds4

About 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine

2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine (PubChem CID 66138555) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine
PubChem CID66138555
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine
SMILESCc1ccnc(S(=O)(=O)C(C)CCCl)n1
InChIInChI=1S/C9H13ClN2O2S/c1-7-4-6-11-9(12-7)15(13,14)8(2)3-5-10/h4,6,8H,3,5H2,1-2H3
InChIKeyDCYILTGNIFLDRL-UHFFFAOYSA-N
XLogP1.58
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine (CID 66138555) is 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine is Cc1ccnc(S(=O)(=O)C(C)CCCl)n1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine?
The InChIKey is DCYILTGNIFLDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-7-4-6-11-9(12-7)15(13,14)8(2)3-5-10/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine?
2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine has a molecular weight of 248.73 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine is sourced from PubChem (CID 66138555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).