2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline

C11H8BrClN2S — CID 115469551

IUPAC2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1Sc1ncccc1Br
InChIInChI=1S/C11H8BrClN2S/c12-8-2-1-5-15-11(8)16-10-6-7(13)3-4-9(10)14/h1-6H,14H2
InChIKeyXSYOCXABNZNRQP-UHFFFAOYSA-N
MW315.62 g/mol
LogP4.23
Rot. Bonds2

About 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline

2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline (PubChem CID 115469551) has the molecular formula C11H8BrClN2S and a molecular weight of 315.62 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline
PubChem CID115469551
Molecular FormulaC11H8BrClN2S
Molecular Weight315.62 g/mol
Exact Mass313.93
IUPAC Name2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1Sc1ncccc1Br
InChIInChI=1S/C11H8BrClN2S/c12-8-2-1-5-15-11(8)16-10-6-7(13)3-4-9(10)14/h1-6H,14H2
InChIKeyXSYOCXABNZNRQP-UHFFFAOYSA-N
XLogP4.23
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline (CID 115469551) is 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline is Nc1ccc(Cl)cc1Sc1ncccc1Br.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline?
The InChIKey is XSYOCXABNZNRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2S/c12-8-2-1-5-15-11(8)16-10-6-7(13)3-4-9(10)14/h1-6H,14H2.
What are the key properties of 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline?
2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline has a molecular weight of 315.62 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline is sourced from PubChem (CID 115469551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).