4-[(6-chloro-2-pyridinyl)sulfanyl]aniline

C11H9ClN2S — CID 21391443

IUPAC4-[(6-chloro-2-pyridinyl)sulfanyl]aniline
SMILESNc1ccc(Sc2cccc(Cl)n2)cc1
InChIInChI=1S/C11H9ClN2S/c12-10-2-1-3-11(14-10)15-9-6-4-8(13)5-7-9/h1-7H,13H2
InChIKeySGHUHGZAYCDXBZ-UHFFFAOYSA-N
MW236.73 g/mol
LogP3.47
Rot. Bonds2

About 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline

4-[(6-chloro-2-pyridinyl)sulfanyl]aniline (PubChem CID 21391443) has the molecular formula C11H9ClN2S and a molecular weight of 236.73 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)sulfanyl]aniline
PubChem CID21391443
Molecular FormulaC11H9ClN2S
Molecular Weight236.73 g/mol
Exact Mass236.02
IUPAC Name4-[(6-chloro-2-pyridinyl)sulfanyl]aniline
SMILESNc1ccc(Sc2cccc(Cl)n2)cc1
InChIInChI=1S/C11H9ClN2S/c12-10-2-1-3-11(14-10)15-9-6-4-8(13)5-7-9/h1-7H,13H2
InChIKeySGHUHGZAYCDXBZ-UHFFFAOYSA-N
XLogP3.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.73
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline (CID 21391443) is 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline is Nc1ccc(Sc2cccc(Cl)n2)cc1.
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline?
The InChIKey is SGHUHGZAYCDXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S/c12-10-2-1-3-11(14-10)15-9-6-4-8(13)5-7-9/h1-7H,13H2.
What are the key properties of 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline?
4-[(6-chloro-2-pyridinyl)sulfanyl]aniline has a molecular weight of 236.73 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 21391443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).