methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate

C12H14BrNO4S2 — CID 8778057

IUPACmethyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2Br)CCS1
InChIInChI=1S/C12H14BrNO4S2/c1-18-12(15)10-8-14(6-7-19-10)20(16,17)11-5-3-2-4-9(11)13/h2-5,10H,6-8H2,1H3/t10-/m1/s1
InChIKeyDZRKZWUPGNYKLX-SNVBAGLBSA-N
MW380.29 g/mol
LogP1.73
Rot. Bonds3

About methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate

methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate (PubChem CID 8778057) has the molecular formula C12H14BrNO4S2 and a molecular weight of 380.29 g/mol. Its IUPAC name is methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate
PubChem CID8778057
Molecular FormulaC12H14BrNO4S2
Molecular Weight380.29 g/mol
Exact Mass378.95
IUPAC Namemethyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2Br)CCS1
InChIInChI=1S/C12H14BrNO4S2/c1-18-12(15)10-8-14(6-7-19-10)20(16,17)11-5-3-2-4-9(11)13/h2-5,10H,6-8H2,1H3/t10-/m1/s1
InChIKeyDZRKZWUPGNYKLX-SNVBAGLBSA-N
XLogP1.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate (CID 8778057) is methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2Br)CCS1.
What is the InChIKey of methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate?
The InChIKey is DZRKZWUPGNYKLX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14BrNO4S2/c1-18-12(15)10-8-14(6-7-19-10)20(16,17)11-5-3-2-4-9(11)13/h2-5,10H,6-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate?
methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate is sourced from PubChem (CID 8778057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).