5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline

C15H16ClNS — CID 54977783

IUPAC5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
SMILESCc1ccc(CSc2ccc(Cl)cc2N)cc1C
InChIInChI=1S/C15H16ClNS/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(16)8-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyGIJANDITODZOHA-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.83
Rot. Bonds3

About 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline

5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline (PubChem CID 54977783) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
PubChem CID54977783
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
SMILESCc1ccc(CSc2ccc(Cl)cc2N)cc1C
InChIInChI=1S/C15H16ClNS/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(16)8-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyGIJANDITODZOHA-UHFFFAOYSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.83
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-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115125234
5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline
CID 80664869
3-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 63582189
2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
CID 125464567
5-chloro-2-(4-ethylphenyl)sulfanylaniline
CID 91877108
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 103038237
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
CID 43350016

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline (CID 54977783) is 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline is Cc1ccc(CSc2ccc(Cl)cc2N)cc1C.
What is the InChIKey of 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline?
The InChIKey is GIJANDITODZOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(16)8-14(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline?
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline has a molecular weight of 277.82 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 54977783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).