2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline

C12H9Cl2FN2S — CID 55127579

IUPAC2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1nc(Cl)ccc1Cl
InChIInChI=1S/C12H9Cl2FN2S/c13-8-2-4-12(14)17-10(8)6-18-11-3-1-7(15)5-9(11)16/h1-5H,6,16H2
InChIKeyCFBSCQOTCNUINH-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.40
Rot. Bonds3

About 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline

2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline (PubChem CID 55127579) has the molecular formula C12H9Cl2FN2S and a molecular weight of 303.19 g/mol. Its IUPAC name is 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline
PubChem CID55127579
Molecular FormulaC12H9Cl2FN2S
Molecular Weight303.19 g/mol
Exact Mass301.98
IUPAC Name2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1nc(Cl)ccc1Cl
InChIInChI=1S/C12H9Cl2FN2S/c13-8-2-4-12(14)17-10(8)6-18-11-3-1-7(15)5-9(11)16/h1-5H,6,16H2
InChIKeyCFBSCQOTCNUINH-UHFFFAOYSA-N
XLogP4.40
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.40
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 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline (CID 55127579) is 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline is Nc1cc(F)ccc1SCc1nc(Cl)ccc1Cl.
What is the InChIKey of 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is CFBSCQOTCNUINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2S/c13-8-2-4-12(14)17-10(8)6-18-11-3-1-7(15)5-9(11)16/h1-5H,6,16H2.
What are the key properties of 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline?
2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 303.19 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 55127579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).