4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine

C12H11ClN2OS — CID 1476640

IUPAC4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine
SMILESCc1nc(Cl)cc(CS(=O)c2ccccc2)n1
InChIInChI=1S/C12H11ClN2OS/c1-9-14-10(7-12(13)15-9)8-17(16)11-5-3-2-4-6-11/h2-7H,8H2,1H3
InChIKeyCTFDVCLSCCMHEQ-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.75
Rot. Bonds3

About 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine

4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine (PubChem CID 1476640) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine
PubChem CID1476640
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine
SMILESCc1nc(Cl)cc(CS(=O)c2ccccc2)n1
InChIInChI=1S/C12H11ClN2OS/c1-9-14-10(7-12(13)15-9)8-17(16)11-5-3-2-4-6-11/h2-7H,8H2,1H3
InChIKeyCTFDVCLSCCMHEQ-UHFFFAOYSA-N
XLogP2.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine?
The IUPAC name of 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine (CID 1476640) is 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine.
What is the SMILES notation for 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine?
The canonical SMILES for 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine is Cc1nc(Cl)cc(CS(=O)c2ccccc2)n1.
What is the InChIKey of 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine?
The InChIKey is CTFDVCLSCCMHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-9-14-10(7-12(13)15-9)8-17(16)11-5-3-2-4-6-11/h2-7H,8H2,1H3.
What are the key properties of 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine?
4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine has a molecular weight of 266.75 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinylmethyl)-6-chloro-2-methylpyrimidine is sourced from PubChem (CID 1476640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).