3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline

C13H11Cl2NOS — CID 55242453

IUPAC3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline
SMILESNc1cccc(Cl)c1CS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl2NOS/c14-9-4-6-10(7-5-9)18(17)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2
InChIKeyHRPQVMUXGCWMNV-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.88
Rot. Bonds3

About 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline

3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline (PubChem CID 55242453) has the molecular formula C13H11Cl2NOS and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline
PubChem CID55242453
Molecular FormulaC13H11Cl2NOS
Molecular Weight300.21 g/mol
Exact Mass298.99
IUPAC Name3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline
SMILESNc1cccc(Cl)c1CS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl2NOS/c14-9-4-6-10(7-5-9)18(17)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2
InChIKeyHRPQVMUXGCWMNV-UHFFFAOYSA-N
XLogP3.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
2-(benzenesulfinylmethyl)-3-bromoaniline
CID 61304585
2-(butylsulfinylmethyl)-3-chloroaniline
CID 63747357
2-[4-[(2-chloro-6-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64928585
3-chloro-2-(fluoromethyl)aniline
CID 70612781
3-chloro-2-[(chloroamino)methyl]aniline
CID 57472377
5-bromo-2-[(4-chlorophenyl)sulfinylmethyl]aniline
CID 114382351
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
5-chloro-2-[(4-propan-2-ylphenyl)sulfinylmethyl]aniline
CID 62100627
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
3-(4-chlorophenyl)sulfinylpropan-1-amine
CID 58684884

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline (CID 55242453) is 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline is Nc1cccc(Cl)c1CS(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline?
The InChIKey is HRPQVMUXGCWMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NOS/c14-9-4-6-10(7-5-9)18(17)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2.
What are the key properties of 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline?
3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline has a molecular weight of 300.21 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 55242453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).