2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline

C14H13Cl2NS — CID 79147096

IUPAC2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2cc(Cl)ccc2Cl)c1N
InChIInChI=1S/C14H13Cl2NS/c1-9-3-2-4-13(14(9)17)18-8-10-7-11(15)5-6-12(10)16/h2-7H,8,17H2,1H3
InChIKeyPSURLFMCFVTJFF-UHFFFAOYSA-N
MW298.24 g/mol
LogP5.18
Rot. Bonds3

About 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline

2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline (PubChem CID 79147096) has the molecular formula C14H13Cl2NS and a molecular weight of 298.24 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline
PubChem CID79147096
Molecular FormulaC14H13Cl2NS
Molecular Weight298.24 g/mol
Exact Mass297.01
IUPAC Name2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2cc(Cl)ccc2Cl)c1N
InChIInChI=1S/C14H13Cl2NS/c1-9-3-2-4-13(14(9)17)18-8-10-7-11(15)5-6-12(10)16/h2-7H,8,17H2,1H3
InChIKeyPSURLFMCFVTJFF-UHFFFAOYSA-N
XLogP5.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.24
LogP ≤ 55.18
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

2-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79146565
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
3-[(2,5-dichlorophenyl)methylsulfanyl]aniline
CID 79134418
3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459216
2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline
CID 80663090
2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79147491
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
CID 106264276
1-(2,5-dichlorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095260
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 79146518
4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline (CID 79147096) is 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline is Cc1cccc(SCc2cc(Cl)ccc2Cl)c1N.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline?
The InChIKey is PSURLFMCFVTJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NS/c1-9-3-2-4-13(14(9)17)18-8-10-7-11(15)5-6-12(10)16/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline?
2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline has a molecular weight of 298.24 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 79147096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).