2-methyl-3-methylsulfanylaniline

C8H11NS — CID 18408360

IUPAC2-methyl-3-methylsulfanylaniline
SMILESCSc1cccc(N)c1C
InChIInChI=1S/C8H11NS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,9H2,1-2H3
InChIKeyOXTWAZXCUFWICU-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.30
Rot. Bonds1

About 2-methyl-3-methylsulfanylaniline

2-methyl-3-methylsulfanylaniline (PubChem CID 18408360) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanylaniline.

Molecular Properties

Compound Name2-methyl-3-methylsulfanylaniline
PubChem CID18408360
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-methyl-3-methylsulfanylaniline
SMILESCSc1cccc(N)c1C
InChIInChI=1S/C8H11NS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,9H2,1-2H3
InChIKeyOXTWAZXCUFWICU-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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Related Compounds

azane;2-methyl-1,3-bis(methylsulfanyl)benzene
CID 18755719
3-(2-fluorophenyl)sulfanyl-2-methylaniline
CID 63063967
3-but-3-en-2-ylsulfanyl-2-methylaniline
CID 79143449
(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide
CID 79140677
3-amino-2-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 61104840
3-amino-2-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 61117271
2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline
CID 63061556
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylaniline
CID 106921700
3-but-2-ynylsulfanyl-2-methylaniline
CID 79144504
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
3-(3-amino-2-methylphenyl)-2-methylaniline
CID 15336123
3-dodecylsulfanyl-2-methylaniline
CID 79128711

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanylaniline?
The IUPAC name of 2-methyl-3-methylsulfanylaniline (CID 18408360) is 2-methyl-3-methylsulfanylaniline.
What is the SMILES notation for 2-methyl-3-methylsulfanylaniline?
The canonical SMILES for 2-methyl-3-methylsulfanylaniline is CSc1cccc(N)c1C.
What is the InChIKey of 2-methyl-3-methylsulfanylaniline?
The InChIKey is OXTWAZXCUFWICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,9H2,1-2H3.
What are the key properties of 2-methyl-3-methylsulfanylaniline?
2-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 2-methyl-3-methylsulfanylaniline is sourced from PubChem (CID 18408360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).