4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine

C12H16BrNO2S2 — CID 113231761

IUPAC4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine
SMILESCc1cc(S(=O)(=O)N2CCSC(C)C2)ccc1Br
InChIInChI=1S/C12H16BrNO2S2/c1-9-7-11(3-4-12(9)13)18(15,16)14-5-6-17-10(2)8-14/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyPZSDBDVOHUTESL-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.88
Rot. Bonds2

About 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine

4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine (PubChem CID 113231761) has the molecular formula C12H16BrNO2S2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine
PubChem CID113231761
Molecular FormulaC12H16BrNO2S2
Molecular Weight350.30 g/mol
Exact Mass348.98
IUPAC Name4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine
SMILESCc1cc(S(=O)(=O)N2CCSC(C)C2)ccc1Br
InChIInChI=1S/C12H16BrNO2S2/c1-9-7-11(3-4-12(9)13)18(15,16)14-5-6-17-10(2)8-14/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyPZSDBDVOHUTESL-UHFFFAOYSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine?
The IUPAC name of 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine (CID 113231761) is 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine is Cc1cc(S(=O)(=O)N2CCSC(C)C2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine?
The InChIKey is PZSDBDVOHUTESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S2/c1-9-7-11(3-4-12(9)13)18(15,16)14-5-6-17-10(2)8-14/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine?
4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine has a molecular weight of 350.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine is sourced from PubChem (CID 113231761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).