(3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol

C13H14BrNO2S — CID 146143063

IUPAC(3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1NCc1sc2ccccc2c1Br
InChIInChI=1S/C13H14BrNO2S/c14-13-8-3-1-2-4-11(8)18-12(13)5-15-9-6-17-7-10(9)16/h1-4,9-10,15-16H,5-7H2/t9-,10-/m1/s1
InChIKeyUPTNVGIBSYNWEQ-NXEZZACHSA-N
MW328.23 g/mol
LogP2.51
Rot. Bonds3

About (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol

(3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol (PubChem CID 146143063) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol
PubChem CID146143063
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name(3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1NCc1sc2ccccc2c1Br
InChIInChI=1S/C13H14BrNO2S/c14-13-8-3-1-2-4-11(8)18-12(13)5-15-9-6-17-7-10(9)16/h1-4,9-10,15-16H,5-7H2/t9-,10-/m1/s1
InChIKeyUPTNVGIBSYNWEQ-NXEZZACHSA-N
XLogP2.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol (CID 146143063) is (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol is O[C@@H]1COC[C@H]1NCc1sc2ccccc2c1Br.
What is the InChIKey of (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol?
The InChIKey is UPTNVGIBSYNWEQ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c14-13-8-3-1-2-4-11(8)18-12(13)5-15-9-6-17-7-10(9)16/h1-4,9-10,15-16H,5-7H2/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol?
(3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol has a molecular weight of 328.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3-bromo-1-benzothiophen-2-yl)methylamino]oxolan-3-ol is sourced from PubChem (CID 146143063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).