3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline

C12H10Cl2N2OS — CID 81184112

IUPAC3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
SMILESNc1cccc(Cl)c1S(=O)Cc1ccncc1Cl
InChIInChI=1S/C12H10Cl2N2OS/c13-9-2-1-3-11(15)12(9)18(17)7-8-4-5-16-6-10(8)14/h1-6H,7,15H2
InChIKeyDJFBUZDLBXZTLH-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.28
Rot. Bonds3

About 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline

3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline (PubChem CID 81184112) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
PubChem CID81184112
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
SMILESNc1cccc(Cl)c1S(=O)Cc1ccncc1Cl
InChIInChI=1S/C12H10Cl2N2OS/c13-9-2-1-3-11(15)12(9)18(17)7-8-4-5-16-6-10(8)14/h1-6H,7,15H2
InChIKeyDJFBUZDLBXZTLH-UHFFFAOYSA-N
XLogP3.28
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.28
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

3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
5-bromo-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81185428
3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline
CID 114084878
2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174820
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81185478
3-chloro-2-(cyclopropylmethylsulfinyl)aniline
CID 81184967
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
CID 81185133
3-chloro-2-propylsulfinylaniline
CID 81185466
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81186245
1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 116604299

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline?
The IUPAC name of 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline (CID 81184112) is 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline?
The canonical SMILES for 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline is Nc1cccc(Cl)c1S(=O)Cc1ccncc1Cl.
What is the InChIKey of 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline?
The InChIKey is DJFBUZDLBXZTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c13-9-2-1-3-11(15)12(9)18(17)7-8-4-5-16-6-10(8)14/h1-6H,7,15H2.
What are the key properties of 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline?
3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline has a molecular weight of 301.20 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline is sourced from PubChem (CID 81184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).