4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline

C12H10Cl2N2S — CID 79582761

IUPAC4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
SMILESNc1ccc(Cl)cc1CSc1ccc(Cl)cn1
InChIInChI=1S/C12H10Cl2N2S/c13-9-1-3-11(15)8(5-9)7-17-12-4-2-10(14)6-16-12/h1-6H,7,15H2
InChIKeyAWCLNGRFYUXUNE-UHFFFAOYSA-N
MW285.20 g/mol
LogP4.26
Rot. Bonds3

About 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline

4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline (PubChem CID 79582761) has the molecular formula C12H10Cl2N2S and a molecular weight of 285.20 g/mol. Its IUPAC name is 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
PubChem CID79582761
Molecular FormulaC12H10Cl2N2S
Molecular Weight285.20 g/mol
Exact Mass283.99
IUPAC Name4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
SMILESNc1ccc(Cl)cc1CSc1ccc(Cl)cn1
InChIInChI=1S/C12H10Cl2N2S/c13-9-1-3-11(15)8(5-9)7-17-12-4-2-10(14)6-16-12/h1-6H,7,15H2
InChIKeyAWCLNGRFYUXUNE-UHFFFAOYSA-N
XLogP4.26
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline
CID 79582688
4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 79582518
4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921858
5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyridine
CID 112815230
2-[(5-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
CID 60732942
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778668
4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 79583319
4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400
4-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 79582600
4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
CID 116519589
2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 14064658
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline?
The IUPAC name of 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline (CID 79582761) is 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline is Nc1ccc(Cl)cc1CSc1ccc(Cl)cn1.
What is the InChIKey of 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline?
The InChIKey is AWCLNGRFYUXUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2S/c13-9-1-3-11(15)8(5-9)7-17-12-4-2-10(14)6-16-12/h1-6H,7,15H2.
What are the key properties of 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline?
4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline has a molecular weight of 285.20 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline is sourced from PubChem (CID 79582761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).