sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate

C9H5BrNNaO2S2 — CID 165455171

IUPACsodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate
SMILESO=S([O-])c1csc(-c2ccc(Br)cc2)n1.[Na+]
InChIInChI=1S/C9H6BrNO2S2.Na/c10-7-3-1-6(2-4-7)9-11-8(5-14-9)15(12)13;/h1-5H,(H,12,13);/q;+1/p-1
InChIKeyKJKXZBXFONBYCI-UHFFFAOYSA-M
MW326.17 g/mol
LogP-0.19
Rot. Bonds2

About sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate

sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate (PubChem CID 165455171) has the molecular formula C9H5BrNNaO2S2 and a molecular weight of 326.17 g/mol. Its IUPAC name is sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate.

Molecular Properties

Compound Namesodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate
PubChem CID165455171
Molecular FormulaC9H5BrNNaO2S2
Molecular Weight326.17 g/mol
Exact Mass324.88
IUPAC Namesodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate
SMILESO=S([O-])c1csc(-c2ccc(Br)cc2)n1.[Na+]
InChIInChI=1S/C9H6BrNO2S2.Na/c10-7-3-1-6(2-4-7)9-11-8(5-14-9)15(12)13;/h1-5H,(H,12,13);/q;+1/p-1
InChIKeyKJKXZBXFONBYCI-UHFFFAOYSA-M
XLogP-0.19
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4-methyl-1,3-thiazole;ethane
CID 145337663
2-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-1,3-thiazole
CID 78907479
2-amino-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]acetic acid
CID 104527137
4-(5-bromofuran-2-yl)-2-(4-bromophenyl)-1,3-thiazole
CID 113437726
4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-thiazole
CID 79839828
2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]aniline
CID 61269008
4-(3-bromophenyl)-2-(4-bromophenyl)-1,3-thiazole
CID 78907524
[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-pentafluoro-λ6-sulfane
CID 102334757
4-(4-bromophenyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 78907531
3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]propan-1-ol
CID 82124643
4-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclohexan-1-amine
CID 116888872
N-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60683168

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate?
The IUPAC name of sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate (CID 165455171) is sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate.
What is the SMILES notation for sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate?
The canonical SMILES for sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate is O=S([O-])c1csc(-c2ccc(Br)cc2)n1.[Na+].
What is the InChIKey of sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate?
The InChIKey is KJKXZBXFONBYCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6BrNO2S2.Na/c10-7-3-1-6(2-4-7)9-11-8(5-14-9)15(12)13;/h1-5H,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate?
sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate has a molecular weight of 326.17 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-bromophenyl)-1,3-thiazole-4-sulfinate is sourced from PubChem (CID 165455171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).