2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide

C18H13BrCl2S — CID 173089955

IUPAC2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide
SMILESBr.Sc1cccc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2S.BrH/c19-14-8-4-12(5-9-14)16-2-1-3-17(21)18(16)13-6-10-15(20)11-7-13;/h1-11,21H;1H
InChIKeyROYKQTNGCZURMM-UHFFFAOYSA-N
MW412.18 g/mol
LogP7.19
Rot. Bonds2

About 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide

2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide (PubChem CID 173089955) has the molecular formula C18H13BrCl2S and a molecular weight of 412.18 g/mol. Its IUPAC name is 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide.

Molecular Properties

Compound Name2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide
PubChem CID173089955
Molecular FormulaC18H13BrCl2S
Molecular Weight412.18 g/mol
Exact Mass409.93
IUPAC Name2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide
SMILESBr.Sc1cccc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2S.BrH/c19-14-8-4-12(5-9-14)16-2-1-3-17(21)18(16)13-6-10-15(20)11-7-13;/h1-11,21H;1H
InChIKeyROYKQTNGCZURMM-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.18
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide?
The IUPAC name of 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide (CID 173089955) is 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide.
What is the SMILES notation for 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide?
The canonical SMILES for 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide is Br.Sc1cccc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide?
The InChIKey is ROYKQTNGCZURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2S.BrH/c19-14-8-4-12(5-9-14)16-2-1-3-17(21)18(16)13-6-10-15(20)11-7-13;/h1-11,21H;1H.
What are the key properties of 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide?
2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide has a molecular weight of 412.18 g/mol, XLogP of 7.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-chlorophenyl)benzenethiol;hydrobromide is sourced from PubChem (CID 173089955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).