(1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide

C10H15Br2NOS — CID 45263171

IUPAC(1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide
SMILESBr.CSc1ccc([C@H](O)[C@@H](N)CBr)cc1
InChIInChI=1S/C10H14BrNOS.BrH/c1-14-8-4-2-7(3-5-8)10(13)9(12)6-11;/h2-5,9-10,13H,6,12H2,1H3;1H/t9-,10-;/m0./s1
InChIKeyYHXSAXXINSEKIB-IYPAPVHQSA-N
MW357.11 g/mol
LogP2.74
Rot. Bonds4

About (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide

(1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide (PubChem CID 45263171) has the molecular formula C10H15Br2NOS and a molecular weight of 357.11 g/mol. Its IUPAC name is (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide.

Molecular Properties

Compound Name(1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide
PubChem CID45263171
Molecular FormulaC10H15Br2NOS
Molecular Weight357.11 g/mol
Exact Mass354.92
IUPAC Name(1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide
SMILESBr.CSc1ccc([C@H](O)[C@@H](N)CBr)cc1
InChIInChI=1S/C10H14BrNOS.BrH/c1-14-8-4-2-7(3-5-8)10(13)9(12)6-11;/h2-5,9-10,13H,6,12H2,1H3;1H/t9-,10-;/m0./s1
InChIKeyYHXSAXXINSEKIB-IYPAPVHQSA-N
XLogP2.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide?
The IUPAC name of (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide (CID 45263171) is (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide.
What is the SMILES notation for (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide?
The canonical SMILES for (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide is Br.CSc1ccc([C@H](O)[C@@H](N)CBr)cc1.
What is the InChIKey of (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide?
The InChIKey is YHXSAXXINSEKIB-IYPAPVHQSA-N. The full InChI is InChI=1S/C10H14BrNOS.BrH/c1-14-8-4-2-7(3-5-8)10(13)9(12)6-11;/h2-5,9-10,13H,6,12H2,1H3;1H/t9-,10-;/m0./s1.
What are the key properties of (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide?
(1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide has a molecular weight of 357.11 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide is sourced from PubChem (CID 45263171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).