1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol

C9H12BrNO2S — CID 115477006

IUPAC1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol
SMILESNCC(O)CS(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H12BrNO2S/c10-7-1-3-9(4-2-7)14(13)6-8(12)5-11/h1-4,8,12H,5-6,11H2
InChIKeyYLURKMVKYMMMFH-UHFFFAOYSA-N
MW278.17 g/mol
LogP0.88
Rot. Bonds4

About 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol

1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol (PubChem CID 115477006) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol
PubChem CID115477006
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol
SMILESNCC(O)CS(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H12BrNO2S/c10-7-1-3-9(4-2-7)14(13)6-8(12)5-11/h1-4,8,12H,5-6,11H2
InChIKeyYLURKMVKYMMMFH-UHFFFAOYSA-N
XLogP0.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol?
The IUPAC name of 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol (CID 115477006) is 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol.
What is the SMILES notation for 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol?
The canonical SMILES for 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol is NCC(O)CS(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol?
The InChIKey is YLURKMVKYMMMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c10-7-1-3-9(4-2-7)14(13)6-8(12)5-11/h1-4,8,12H,5-6,11H2.
What are the key properties of 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol?
1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol has a molecular weight of 278.17 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-bromophenyl)sulfinylpropan-2-ol is sourced from PubChem (CID 115477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).