sodium 2-(3-bromophenyl)thiobenzate

C13H8BrNaOS — CID 175100140

IUPACsodium 2-(3-bromophenyl)thiobenzate
SMILES[Na+].[O-]C(=S)c1ccccc1-c1cccc(Br)c1
InChIInChI=1S/C13H9BrOS.Na/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(15)16;/h1-8H,(H,15,16);/q;+1/p-1
InChIKeyFBUUDCAYMVWWMC-UHFFFAOYSA-M
MW315.17 g/mol
LogP0.16
Rot. Bonds2

About sodium 2-(3-bromophenyl)thiobenzate

sodium 2-(3-bromophenyl)thiobenzate (PubChem CID 175100140) has the molecular formula C13H8BrNaOS and a molecular weight of 315.17 g/mol. Its IUPAC name is sodium 2-(3-bromophenyl)thiobenzate.

Molecular Properties

Compound Namesodium 2-(3-bromophenyl)thiobenzate
PubChem CID175100140
Molecular FormulaC13H8BrNaOS
Molecular Weight315.17 g/mol
Exact Mass313.94
IUPAC Namesodium 2-(3-bromophenyl)thiobenzate
SMILES[Na+].[O-]C(=S)c1ccccc1-c1cccc(Br)c1
InChIInChI=1S/C13H9BrOS.Na/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(15)16;/h1-8H,(H,15,16);/q;+1/p-1
InChIKeyFBUUDCAYMVWWMC-UHFFFAOYSA-M
XLogP0.16
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(3-bromophenyl)phenyl]methanone
CID 54092576
2-(3-bromophenyl)benzenecarboximidamide
CID 6344753
[2-(3-bromophenyl)phenyl]methanol
CID 1393420
1-bromo-3-phenylbenzene
CID 16449
2-(3-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 66890486
1-bromo-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 126764180
lithium;1-bromo-3-phenylbenzene;hydride
CID 174710414
1-bromo-3-phenylbenzene;ethane
CID 163977967
2-(3-fluorophenyl)benzoate
CID 7022495
9-[2-(3-bromophenyl)phenyl]phenanthrene
CID 144984920
(E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoic acid
CID 22990266
1-bromo-3-(3-bromophenyl)-5-phenylbenzene
CID 90126090

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-bromophenyl)thiobenzate?
The IUPAC name of sodium 2-(3-bromophenyl)thiobenzate (CID 175100140) is sodium 2-(3-bromophenyl)thiobenzate.
What is the SMILES notation for sodium 2-(3-bromophenyl)thiobenzate?
The canonical SMILES for sodium 2-(3-bromophenyl)thiobenzate is [Na+].[O-]C(=S)c1ccccc1-c1cccc(Br)c1.
What is the InChIKey of sodium 2-(3-bromophenyl)thiobenzate?
The InChIKey is FBUUDCAYMVWWMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9BrOS.Na/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(15)16;/h1-8H,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-(3-bromophenyl)thiobenzate?
sodium 2-(3-bromophenyl)thiobenzate has a molecular weight of 315.17 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-bromophenyl)thiobenzate is sourced from PubChem (CID 175100140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).