4-benzylsulfanylaniline

C13H13NS — CID 5084145

IUPAC4-benzylsulfanylaniline
SMILESNc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C13H13NS/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2
InChIKeyARKMPBRPOSHHJR-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.56
Rot. Bonds3

About 4-benzylsulfanylaniline

4-benzylsulfanylaniline (PubChem CID 5084145) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 4-benzylsulfanylaniline.

Molecular Properties

Compound Name4-benzylsulfanylaniline
PubChem CID5084145
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name4-benzylsulfanylaniline
SMILESNc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C13H13NS/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2
InChIKeyARKMPBRPOSHHJR-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.56
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-benzylsulfanylaniline?
The IUPAC name of 4-benzylsulfanylaniline (CID 5084145) is 4-benzylsulfanylaniline.
What is the SMILES notation for 4-benzylsulfanylaniline?
The canonical SMILES for 4-benzylsulfanylaniline is Nc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanylaniline?
The InChIKey is ARKMPBRPOSHHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2.
What are the key properties of 4-benzylsulfanylaniline?
4-benzylsulfanylaniline has a molecular weight of 215.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylaniline is sourced from PubChem (CID 5084145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).