[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine

C12H17BrN2O2S2 — CID 66383581

IUPAC[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
SMILESCS(=O)(=O)C1CSCCN1c1cc(Br)ccc1CN
InChIInChI=1S/C12H17BrN2O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-6-10(13)3-2-9(11)7-14/h2-3,6,12H,4-5,7-8,14H2,1H3
InChIKeyFFWYHBXCRCELLM-UHFFFAOYSA-N
MW365.32 g/mol
LogP1.83
Rot. Bonds3

About [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine

[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine (PubChem CID 66383581) has the molecular formula C12H17BrN2O2S2 and a molecular weight of 365.32 g/mol. Its IUPAC name is [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
PubChem CID66383581
Molecular FormulaC12H17BrN2O2S2
Molecular Weight365.32 g/mol
Exact Mass363.99
IUPAC Name[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
SMILESCS(=O)(=O)C1CSCCN1c1cc(Br)ccc1CN
InChIInChI=1S/C12H17BrN2O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-6-10(13)3-2-9(11)7-14/h2-3,6,12H,4-5,7-8,14H2,1H3
InChIKeyFFWYHBXCRCELLM-UHFFFAOYSA-N
XLogP1.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine?
The IUPAC name of [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine (CID 66383581) is [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine?
The canonical SMILES for [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine is CS(=O)(=O)C1CSCCN1c1cc(Br)ccc1CN.
What is the InChIKey of [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine?
The InChIKey is FFWYHBXCRCELLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-6-10(13)3-2-9(11)7-14/h2-3,6,12H,4-5,7-8,14H2,1H3.
What are the key properties of [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine?
[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine has a molecular weight of 365.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine is sourced from PubChem (CID 66383581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).