3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride

C14H16ClNS — CID 175673340

IUPAC3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride
SMILESCc1ccc(Sc2cccc(N)c2)c(C)c1.Cl
InChIInChI=1S/C14H15NS.ClH/c1-10-6-7-14(11(2)8-10)16-13-5-3-4-12(15)9-13;/h3-9H,15H2,1-2H3;1H
InChIKeyOWGNOFSANOGBJP-UHFFFAOYSA-N
MW265.81 g/mol
LogP4.46
Rot. Bonds2

About 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride

3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride (PubChem CID 175673340) has the molecular formula C14H16ClNS and a molecular weight of 265.81 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride
PubChem CID175673340
Molecular FormulaC14H16ClNS
Molecular Weight265.81 g/mol
Exact Mass265.07
IUPAC Name3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride
SMILESCc1ccc(Sc2cccc(N)c2)c(C)c1.Cl
InChIInChI=1S/C14H15NS.ClH/c1-10-6-7-14(11(2)8-10)16-13-5-3-4-12(15)9-13;/h3-9H,15H2,1-2H3;1H
InChIKeyOWGNOFSANOGBJP-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride (CID 175673340) is 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride is Cc1ccc(Sc2cccc(N)c2)c(C)c1.Cl.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride?
The InChIKey is OWGNOFSANOGBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS.ClH/c1-10-6-7-14(11(2)8-10)16-13-5-3-4-12(15)9-13;/h3-9H,15H2,1-2H3;1H.
What are the key properties of 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride?
3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride has a molecular weight of 265.81 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride is sourced from PubChem (CID 175673340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).