(1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol

C13H12BrNO2S — CID 97311161

IUPAC(1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol
SMILES[O-][n+]1ccccc1SC[C@@H](O)c1cccc(Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-11-5-3-4-10(8-11)12(16)9-18-13-6-1-2-7-15(13)17/h1-8,12,16H,9H2/t12-/m1/s1
InChIKeyGIIQAXBXSQMQEU-GFCCVEGCSA-N
MW326.22 g/mol
LogP2.91
Rot. Bonds4

About (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol

(1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol (PubChem CID 97311161) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol
PubChem CID97311161
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name(1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol
SMILES[O-][n+]1ccccc1SC[C@@H](O)c1cccc(Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-11-5-3-4-10(8-11)12(16)9-18-13-6-1-2-7-15(13)17/h1-8,12,16H,9H2/t12-/m1/s1
InChIKeyGIIQAXBXSQMQEU-GFCCVEGCSA-N
XLogP2.91
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol
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1-(3-bromophenyl)-3-(2-propan-2-ylphenyl)propan-1-ol
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1-(3-bromophenyl)-2-(4-fluoro-2-methylanilino)ethanol
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N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol?
The IUPAC name of (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol (CID 97311161) is (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol?
The canonical SMILES for (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol is [O-][n+]1ccccc1SC[C@@H](O)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol?
The InChIKey is GIIQAXBXSQMQEU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-11-5-3-4-10(8-11)12(16)9-18-13-6-1-2-7-15(13)17/h1-8,12,16H,9H2/t12-/m1/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol?
(1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol has a molecular weight of 326.22 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol is sourced from PubChem (CID 97311161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).