4-methyl-3-methylsulfanylaniline

C8H11NS — CID 54396113

IUPAC4-methyl-3-methylsulfanylaniline
SMILESCSc1cc(N)ccc1C
InChIInChI=1S/C8H11NS/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3
InChIKeyVKBGYPQRTVRCDG-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.30
Rot. Bonds1

About 4-methyl-3-methylsulfanylaniline

4-methyl-3-methylsulfanylaniline (PubChem CID 54396113) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanylaniline.

Molecular Properties

Compound Name4-methyl-3-methylsulfanylaniline
PubChem CID54396113
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name4-methyl-3-methylsulfanylaniline
SMILESCSc1cc(N)ccc1C
InChIInChI=1S/C8H11NS/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3
InChIKeyVKBGYPQRTVRCDG-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 4-methyl-3-methylsulfanylaniline?
The IUPAC name of 4-methyl-3-methylsulfanylaniline (CID 54396113) is 4-methyl-3-methylsulfanylaniline.
What is the SMILES notation for 4-methyl-3-methylsulfanylaniline?
The canonical SMILES for 4-methyl-3-methylsulfanylaniline is CSc1cc(N)ccc1C.
What is the InChIKey of 4-methyl-3-methylsulfanylaniline?
The InChIKey is VKBGYPQRTVRCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfanylaniline?
4-methyl-3-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 4-methyl-3-methylsulfanylaniline is sourced from PubChem (CID 54396113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).