1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol

C8H16BrNO3S2 — CID 112561758

IUPAC1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
SMILESCS(=O)(=O)C1CSCCN1CC(O)CBr
InChIInChI=1S/C8H16BrNO3S2/c1-15(12,13)8-6-14-3-2-10(8)5-7(11)4-9/h7-8,11H,2-6H2,1H3
InChIKeyBEFXKQJAZJEWFK-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.16
Rot. Bonds4

About 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol

1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol (PubChem CID 112561758) has the molecular formula C8H16BrNO3S2 and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
PubChem CID112561758
Molecular FormulaC8H16BrNO3S2
Molecular Weight318.26 g/mol
Exact Mass316.98
IUPAC Name1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
SMILESCS(=O)(=O)C1CSCCN1CC(O)CBr
InChIInChI=1S/C8H16BrNO3S2/c1-15(12,13)8-6-14-3-2-10(8)5-7(11)4-9/h7-8,11H,2-6H2,1H3
InChIKeyBEFXKQJAZJEWFK-UHFFFAOYSA-N
XLogP0.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol?
The IUPAC name of 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol (CID 112561758) is 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol is CS(=O)(=O)C1CSCCN1CC(O)CBr.
What is the InChIKey of 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol?
The InChIKey is BEFXKQJAZJEWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO3S2/c1-15(12,13)8-6-14-3-2-10(8)5-7(11)4-9/h7-8,11H,2-6H2,1H3.
What are the key properties of 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol?
1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol has a molecular weight of 318.26 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol is sourced from PubChem (CID 112561758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).