2-(2,6-dichloro-3-methylanilino)benzenethiol

C13H11Cl2NS — CID 137454964

IUPAC2-(2,6-dichloro-3-methylanilino)benzenethiol
SMILESCc1ccc(Cl)c(Nc2ccccc2S)c1Cl
InChIInChI=1S/C13H11Cl2NS/c1-8-6-7-9(14)13(12(8)15)16-10-4-2-3-5-11(10)17/h2-7,16-17H,1H3
InChIKeyCJQMYBKQFJPZCE-UHFFFAOYSA-N
MW284.21 g/mol
LogP5.33
Rot. Bonds2

About 2-(2,6-dichloro-3-methylanilino)benzenethiol

2-(2,6-dichloro-3-methylanilino)benzenethiol (PubChem CID 137454964) has the molecular formula C13H11Cl2NS and a molecular weight of 284.21 g/mol. Its IUPAC name is 2-(2,6-dichloro-3-methylanilino)benzenethiol.

Molecular Properties

Compound Name2-(2,6-dichloro-3-methylanilino)benzenethiol
PubChem CID137454964
Molecular FormulaC13H11Cl2NS
Molecular Weight284.21 g/mol
Exact Mass283.00
IUPAC Name2-(2,6-dichloro-3-methylanilino)benzenethiol
SMILESCc1ccc(Cl)c(Nc2ccccc2S)c1Cl
InChIInChI=1S/C13H11Cl2NS/c1-8-6-7-9(14)13(12(8)15)16-10-4-2-3-5-11(10)17/h2-7,16-17H,1H3
InChIKeyCJQMYBKQFJPZCE-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.21
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dichloro-3-methylanilino)phenyl]methanol
CID 15027375
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
N-[1-[2-(2,6-dichloro-3-methylanilino)phenyl]ethylidene]hydroxylamine
CID 86744462
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
CID 23663959
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
[2-(2,6-dichloro-3-methylanilino)phenyl]-ethoxyphosphinate
CID 149046188
2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
CID 114881787
azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67083645

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-3-methylanilino)benzenethiol?
The IUPAC name of 2-(2,6-dichloro-3-methylanilino)benzenethiol (CID 137454964) is 2-(2,6-dichloro-3-methylanilino)benzenethiol.
What is the SMILES notation for 2-(2,6-dichloro-3-methylanilino)benzenethiol?
The canonical SMILES for 2-(2,6-dichloro-3-methylanilino)benzenethiol is Cc1ccc(Cl)c(Nc2ccccc2S)c1Cl.
What is the InChIKey of 2-(2,6-dichloro-3-methylanilino)benzenethiol?
The InChIKey is CJQMYBKQFJPZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NS/c1-8-6-7-9(14)13(12(8)15)16-10-4-2-3-5-11(10)17/h2-7,16-17H,1H3.
What are the key properties of 2-(2,6-dichloro-3-methylanilino)benzenethiol?
2-(2,6-dichloro-3-methylanilino)benzenethiol has a molecular weight of 284.21 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-3-methylanilino)benzenethiol is sourced from PubChem (CID 137454964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).