2-methyl-5-methylsulfanylaniline

C8H11NS — CID 62911126

IUPAC2-methyl-5-methylsulfanylaniline
SMILESCSc1ccc(C)c(N)c1
InChIInChI=1S/C8H11NS/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H3
InChIKeyDPLONPJSALIOAI-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.30
Rot. Bonds1

About 2-methyl-5-methylsulfanylaniline

2-methyl-5-methylsulfanylaniline (PubChem CID 62911126) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-methyl-5-methylsulfanylaniline.

Molecular Properties

Compound Name2-methyl-5-methylsulfanylaniline
PubChem CID62911126
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-methyl-5-methylsulfanylaniline
SMILESCSc1ccc(C)c(N)c1
InChIInChI=1S/C8H11NS/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H3
InChIKeyDPLONPJSALIOAI-UHFFFAOYSA-N
XLogP2.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.30
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 2-methyl-5-methylsulfanylaniline?
The IUPAC name of 2-methyl-5-methylsulfanylaniline (CID 62911126) is 2-methyl-5-methylsulfanylaniline.
What is the SMILES notation for 2-methyl-5-methylsulfanylaniline?
The canonical SMILES for 2-methyl-5-methylsulfanylaniline is CSc1ccc(C)c(N)c1.
What is the InChIKey of 2-methyl-5-methylsulfanylaniline?
The InChIKey is DPLONPJSALIOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H3.
What are the key properties of 2-methyl-5-methylsulfanylaniline?
2-methyl-5-methylsulfanylaniline has a molecular weight of 153.25 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfanylaniline is sourced from PubChem (CID 62911126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).