3-[(3,4-dichlorophenyl)methylsulfinyl]aniline

C13H11Cl2NOS — CID 81181088

IUPAC3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
SMILESNc1cccc(S(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H11Cl2NOS/c14-12-5-4-9(6-13(12)15)8-18(17)11-3-1-2-10(16)7-11/h1-7H,8,16H2
InChIKeyZECFKJYRXLZCJU-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.88
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline

3-[(3,4-dichlorophenyl)methylsulfinyl]aniline (PubChem CID 81181088) has the molecular formula C13H11Cl2NOS and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
PubChem CID81181088
Molecular FormulaC13H11Cl2NOS
Molecular Weight300.21 g/mol
Exact Mass298.99
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
SMILESNc1cccc(S(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H11Cl2NOS/c14-12-5-4-9(6-13(12)15)8-18(17)11-3-1-2-10(16)7-11/h1-7H,8,16H2
InChIKeyZECFKJYRXLZCJU-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-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
CID 81192754
3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
CID 113318169
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
2-[(3,4-dichlorophenyl)methylsulfinyl]pyridin-3-amine
CID 61368096
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline (CID 81181088) is 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline is Nc1cccc(S(=O)Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline?
The InChIKey is ZECFKJYRXLZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NOS/c14-12-5-4-9(6-13(12)15)8-18(17)11-3-1-2-10(16)7-11/h1-7H,8,16H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfinyl]aniline?
3-[(3,4-dichlorophenyl)methylsulfinyl]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-[(3,4-dichlorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81181088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).