3-methyl-6-methylsulfanylbenzene-1,2-diamine

C8H12N2S — CID 66756534

IUPAC3-methyl-6-methylsulfanylbenzene-1,2-diamine
SMILESCSc1ccc(C)c(N)c1N
InChIInChI=1S/C8H12N2S/c1-5-3-4-6(11-2)8(10)7(5)9/h3-4H,9-10H2,1-2H3
InChIKeyMEHWXZWLICMMOP-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.88
Rot. Bonds1

About 3-methyl-6-methylsulfanylbenzene-1,2-diamine

3-methyl-6-methylsulfanylbenzene-1,2-diamine (PubChem CID 66756534) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-methyl-6-methylsulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-6-methylsulfanylbenzene-1,2-diamine
PubChem CID66756534
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name3-methyl-6-methylsulfanylbenzene-1,2-diamine
SMILESCSc1ccc(C)c(N)c1N
InChIInChI=1S/C8H12N2S/c1-5-3-4-6(11-2)8(10)7(5)9/h3-4H,9-10H2,1-2H3
InChIKeyMEHWXZWLICMMOP-UHFFFAOYSA-N
XLogP1.88
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-methyl-6-methylsulfanylbenzene-1,2-diamine 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 3-methyl-6-methylsulfanylbenzene-1,2-diamine?
The IUPAC name of 3-methyl-6-methylsulfanylbenzene-1,2-diamine (CID 66756534) is 3-methyl-6-methylsulfanylbenzene-1,2-diamine.
What is the SMILES notation for 3-methyl-6-methylsulfanylbenzene-1,2-diamine?
The canonical SMILES for 3-methyl-6-methylsulfanylbenzene-1,2-diamine is CSc1ccc(C)c(N)c1N.
What is the InChIKey of 3-methyl-6-methylsulfanylbenzene-1,2-diamine?
The InChIKey is MEHWXZWLICMMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-5-3-4-6(11-2)8(10)7(5)9/h3-4H,9-10H2,1-2H3.
What are the key properties of 3-methyl-6-methylsulfanylbenzene-1,2-diamine?
3-methyl-6-methylsulfanylbenzene-1,2-diamine has a molecular weight of 168.26 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 66756534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).