3-methyl-5-phenylsulfanylaniline

C13H13NS — CID 112648713

IUPAC3-methyl-5-phenylsulfanylaniline
SMILESCc1cc(N)cc(Sc2ccccc2)c1
InChIInChI=1S/C13H13NS/c1-10-7-11(14)9-13(8-10)15-12-5-3-2-4-6-12/h2-9H,14H2,1H3
InChIKeyDQYQJJYJKYAIBR-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.73
Rot. Bonds2

About 3-methyl-5-phenylsulfanylaniline

3-methyl-5-phenylsulfanylaniline (PubChem CID 112648713) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-methyl-5-phenylsulfanylaniline.

Molecular Properties

Compound Name3-methyl-5-phenylsulfanylaniline
PubChem CID112648713
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name3-methyl-5-phenylsulfanylaniline
SMILESCc1cc(N)cc(Sc2ccccc2)c1
InChIInChI=1S/C13H13NS/c1-10-7-11(14)9-13(8-10)15-12-5-3-2-4-6-12/h2-9H,14H2,1H3
InChIKeyDQYQJJYJKYAIBR-UHFFFAOYSA-N
XLogP3.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.73
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-methyl-5-phenylsulfanylaniline?
The IUPAC name of 3-methyl-5-phenylsulfanylaniline (CID 112648713) is 3-methyl-5-phenylsulfanylaniline.
What is the SMILES notation for 3-methyl-5-phenylsulfanylaniline?
The canonical SMILES for 3-methyl-5-phenylsulfanylaniline is Cc1cc(N)cc(Sc2ccccc2)c1.
What is the InChIKey of 3-methyl-5-phenylsulfanylaniline?
The InChIKey is DQYQJJYJKYAIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-10-7-11(14)9-13(8-10)15-12-5-3-2-4-6-12/h2-9H,14H2,1H3.
What are the key properties of 3-methyl-5-phenylsulfanylaniline?
3-methyl-5-phenylsulfanylaniline has a molecular weight of 215.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenylsulfanylaniline is sourced from PubChem (CID 112648713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).