3-methyl-5-(3-methylphenyl)sulfanylaniline

C14H15NS — CID 112648769

IUPAC3-methyl-5-(3-methylphenyl)sulfanylaniline
SMILESCc1cccc(Sc2cc(C)cc(N)c2)c1
InChIInChI=1S/C14H15NS/c1-10-4-3-5-13(7-10)16-14-8-11(2)6-12(15)9-14/h3-9H,15H2,1-2H3
InChIKeyHXDVEDNIJMJSDM-UHFFFAOYSA-N
MW229.35 g/mol
LogP4.04
Rot. Bonds2

About 3-methyl-5-(3-methylphenyl)sulfanylaniline

3-methyl-5-(3-methylphenyl)sulfanylaniline (PubChem CID 112648769) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-methyl-5-(3-methylphenyl)sulfanylaniline.

Molecular Properties

Compound Name3-methyl-5-(3-methylphenyl)sulfanylaniline
PubChem CID112648769
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name3-methyl-5-(3-methylphenyl)sulfanylaniline
SMILESCc1cccc(Sc2cc(C)cc(N)c2)c1
InChIInChI=1S/C14H15NS/c1-10-4-3-5-13(7-10)16-14-8-11(2)6-12(15)9-14/h3-9H,15H2,1-2H3
InChIKeyHXDVEDNIJMJSDM-UHFFFAOYSA-N
XLogP4.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 54.04
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-(3-methylphenyl)sulfanylaniline?
The IUPAC name of 3-methyl-5-(3-methylphenyl)sulfanylaniline (CID 112648769) is 3-methyl-5-(3-methylphenyl)sulfanylaniline.
What is the SMILES notation for 3-methyl-5-(3-methylphenyl)sulfanylaniline?
The canonical SMILES for 3-methyl-5-(3-methylphenyl)sulfanylaniline is Cc1cccc(Sc2cc(C)cc(N)c2)c1.
What is the InChIKey of 3-methyl-5-(3-methylphenyl)sulfanylaniline?
The InChIKey is HXDVEDNIJMJSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-10-4-3-5-13(7-10)16-14-8-11(2)6-12(15)9-14/h3-9H,15H2,1-2H3.
What are the key properties of 3-methyl-5-(3-methylphenyl)sulfanylaniline?
3-methyl-5-(3-methylphenyl)sulfanylaniline has a molecular weight of 229.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylphenyl)sulfanylaniline is sourced from PubChem (CID 112648769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).