ethane;N-methyl-4-(methylsulfanylmethyl)aniline

C13H25NS — CID 142449125

IUPACethane;N-methyl-4-(methylsulfanylmethyl)aniline
SMILESCC.CC.CNc1ccc(CSC)cc1
InChIInChI=1S/C9H13NS.2C2H6/c1-10-9-5-3-8(4-6-9)7-11-2;2*1-2/h3-6,10H,7H2,1-2H3;2*1-2H3
InChIKeyAGXVSUYUEJAQPE-UHFFFAOYSA-N
MW227.42 g/mol
LogP4.64
Rot. Bonds3

About ethane;N-methyl-4-(methylsulfanylmethyl)aniline

ethane;N-methyl-4-(methylsulfanylmethyl)aniline (PubChem CID 142449125) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is ethane;N-methyl-4-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Nameethane;N-methyl-4-(methylsulfanylmethyl)aniline
PubChem CID142449125
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Nameethane;N-methyl-4-(methylsulfanylmethyl)aniline
SMILESCC.CC.CNc1ccc(CSC)cc1
InChIInChI=1S/C9H13NS.2C2H6/c1-10-9-5-3-8(4-6-9)7-11-2;2*1-2/h3-6,10H,7H2,1-2H3;2*1-2H3
InChIKeyAGXVSUYUEJAQPE-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;N-methyl-4-(methylsulfanylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-(methylsulfanylmethyl)aniline?
The IUPAC name of ethane;N-methyl-4-(methylsulfanylmethyl)aniline (CID 142449125) is ethane;N-methyl-4-(methylsulfanylmethyl)aniline.
What is the SMILES notation for ethane;N-methyl-4-(methylsulfanylmethyl)aniline?
The canonical SMILES for ethane;N-methyl-4-(methylsulfanylmethyl)aniline is CC.CC.CNc1ccc(CSC)cc1.
What is the InChIKey of ethane;N-methyl-4-(methylsulfanylmethyl)aniline?
The InChIKey is AGXVSUYUEJAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.2C2H6/c1-10-9-5-3-8(4-6-9)7-11-2;2*1-2/h3-6,10H,7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;N-methyl-4-(methylsulfanylmethyl)aniline?
ethane;N-methyl-4-(methylsulfanylmethyl)aniline has a molecular weight of 227.42 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-4-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 142449125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).