2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline

C12H10ClFN2S — CID 62470374

IUPAC2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1cccnc1Cl
InChIInChI=1S/C12H10ClFN2S/c13-12-8(2-1-5-16-12)7-17-11-4-3-9(14)6-10(11)15/h1-6H,7,15H2
InChIKeyXFCNZETVHGRIAX-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.75
Rot. Bonds3

About 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline

2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline (PubChem CID 62470374) has the molecular formula C12H10ClFN2S and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
PubChem CID62470374
Molecular FormulaC12H10ClFN2S
Molecular Weight268.74 g/mol
Exact Mass268.02
IUPAC Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1cccnc1Cl
InChIInChI=1S/C12H10ClFN2S/c13-12-8(2-1-5-16-12)7-17-11-4-3-9(14)6-10(11)15/h1-6H,7,15H2
InChIKeyXFCNZETVHGRIAX-UHFFFAOYSA-N
XLogP3.75
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.75
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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Related Compounds

4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
3-[(2,4-difluorophenyl)sulfanylmethyl]pyridin-2-amine
CID 62468556
2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79149946
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
2-[(2-ethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43303935
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
CID 43304039
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713
[3-[(2,4-difluorophenyl)sulfanylmethyl]-2-pyridinyl]hydrazine
CID 62465416
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 43249014

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline (CID 62470374) is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline is Nc1cc(F)ccc1SCc1cccnc1Cl.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is XFCNZETVHGRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2S/c13-12-8(2-1-5-16-12)7-17-11-4-3-9(14)6-10(11)15/h1-6H,7,15H2.
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline?
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 268.74 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 62470374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).