4-(1-phenylsulfanylethyl)aniline;hydrochloride

C14H16ClNS — CID 71755642

IUPAC4-(1-phenylsulfanylethyl)aniline;hydrochloride
SMILESCC(Sc1ccccc1)c1ccc(N)cc1.Cl
InChIInChI=1S/C14H15NS.ClH/c1-11(12-7-9-13(15)10-8-12)16-14-5-3-2-4-6-14;/h2-11H,15H2,1H3;1H
InChIKeyIFOBFIHITLYNLP-UHFFFAOYSA-N
MW265.81 g/mol
LogP4.54
Rot. Bonds3

About 4-(1-phenylsulfanylethyl)aniline;hydrochloride

4-(1-phenylsulfanylethyl)aniline;hydrochloride (PubChem CID 71755642) has the molecular formula C14H16ClNS and a molecular weight of 265.81 g/mol. Its IUPAC name is 4-(1-phenylsulfanylethyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(1-phenylsulfanylethyl)aniline;hydrochloride
PubChem CID71755642
Molecular FormulaC14H16ClNS
Molecular Weight265.81 g/mol
Exact Mass265.07
IUPAC Name4-(1-phenylsulfanylethyl)aniline;hydrochloride
SMILESCC(Sc1ccccc1)c1ccc(N)cc1.Cl
InChIInChI=1S/C14H15NS.ClH/c1-11(12-7-9-13(15)10-8-12)16-14-5-3-2-4-6-14;/h2-11H,15H2,1H3;1H
InChIKeyIFOBFIHITLYNLP-UHFFFAOYSA-N
XLogP4.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 54.54
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 4-(1-phenylsulfanylethyl)aniline;hydrochloride?
The IUPAC name of 4-(1-phenylsulfanylethyl)aniline;hydrochloride (CID 71755642) is 4-(1-phenylsulfanylethyl)aniline;hydrochloride.
What is the SMILES notation for 4-(1-phenylsulfanylethyl)aniline;hydrochloride?
The canonical SMILES for 4-(1-phenylsulfanylethyl)aniline;hydrochloride is CC(Sc1ccccc1)c1ccc(N)cc1.Cl.
What is the InChIKey of 4-(1-phenylsulfanylethyl)aniline;hydrochloride?
The InChIKey is IFOBFIHITLYNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS.ClH/c1-11(12-7-9-13(15)10-8-12)16-14-5-3-2-4-6-14;/h2-11H,15H2,1H3;1H.
What are the key properties of 4-(1-phenylsulfanylethyl)aniline;hydrochloride?
4-(1-phenylsulfanylethyl)aniline;hydrochloride has a molecular weight of 265.81 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylsulfanylethyl)aniline;hydrochloride is sourced from PubChem (CID 71755642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).