3-phenylsulfanylaniline;hydrochloride

C12H12ClNS — CID 122164312

IUPAC3-phenylsulfanylaniline;hydrochloride
SMILESCl.Nc1cccc(Sc2ccccc2)c1
InChIInChI=1S/C12H11NS.ClH/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h1-9H,13H2;1H
InChIKeyJBNPXZDDLIRRTF-UHFFFAOYSA-N
MW237.76 g/mol
LogP3.84
Rot. Bonds2

About 3-phenylsulfanylaniline;hydrochloride

3-phenylsulfanylaniline;hydrochloride (PubChem CID 122164312) has the molecular formula C12H12ClNS and a molecular weight of 237.76 g/mol. Its IUPAC name is 3-phenylsulfanylaniline;hydrochloride.

Molecular Properties

Compound Name3-phenylsulfanylaniline;hydrochloride
PubChem CID122164312
Molecular FormulaC12H12ClNS
Molecular Weight237.76 g/mol
Exact Mass237.04
IUPAC Name3-phenylsulfanylaniline;hydrochloride
SMILESCl.Nc1cccc(Sc2ccccc2)c1
InChIInChI=1S/C12H11NS.ClH/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h1-9H,13H2;1H
InChIKeyJBNPXZDDLIRRTF-UHFFFAOYSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.76
LogP ≤ 53.84
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-phenylsulfanylaniline;hydrochloride?
The IUPAC name of 3-phenylsulfanylaniline;hydrochloride (CID 122164312) is 3-phenylsulfanylaniline;hydrochloride.
What is the SMILES notation for 3-phenylsulfanylaniline;hydrochloride?
The canonical SMILES for 3-phenylsulfanylaniline;hydrochloride is Cl.Nc1cccc(Sc2ccccc2)c1.
What is the InChIKey of 3-phenylsulfanylaniline;hydrochloride?
The InChIKey is JBNPXZDDLIRRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS.ClH/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h1-9H,13H2;1H.
What are the key properties of 3-phenylsulfanylaniline;hydrochloride?
3-phenylsulfanylaniline;hydrochloride has a molecular weight of 237.76 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylaniline;hydrochloride is sourced from PubChem (CID 122164312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).