2-methoxy-4-methylsulfanylaniline;hydrochloride

C8H12ClNOS — CID 86182157

IUPAC2-methoxy-4-methylsulfanylaniline;hydrochloride
SMILESCOc1cc(SC)ccc1N.Cl
InChIInChI=1S/C8H11NOS.ClH/c1-10-8-5-6(11-2)3-4-7(8)9;/h3-5H,9H2,1-2H3;1H
InChIKeyMFSQQZUMFMDTAP-UHFFFAOYSA-N
MW205.71 g/mol
LogP2.42
Rot. Bonds2

About 2-methoxy-4-methylsulfanylaniline;hydrochloride

2-methoxy-4-methylsulfanylaniline;hydrochloride (PubChem CID 86182157) has the molecular formula C8H12ClNOS and a molecular weight of 205.71 g/mol. Its IUPAC name is 2-methoxy-4-methylsulfanylaniline;hydrochloride.

Molecular Properties

Compound Name2-methoxy-4-methylsulfanylaniline;hydrochloride
PubChem CID86182157
Molecular FormulaC8H12ClNOS
Molecular Weight205.71 g/mol
Exact Mass205.03
IUPAC Name2-methoxy-4-methylsulfanylaniline;hydrochloride
SMILESCOc1cc(SC)ccc1N.Cl
InChIInChI=1S/C8H11NOS.ClH/c1-10-8-5-6(11-2)3-4-7(8)9;/h3-5H,9H2,1-2H3;1H
InChIKeyMFSQQZUMFMDTAP-UHFFFAOYSA-N
XLogP2.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-4-methylsulfanylaniline;hydrochloride?
The IUPAC name of 2-methoxy-4-methylsulfanylaniline;hydrochloride (CID 86182157) is 2-methoxy-4-methylsulfanylaniline;hydrochloride.
What is the SMILES notation for 2-methoxy-4-methylsulfanylaniline;hydrochloride?
The canonical SMILES for 2-methoxy-4-methylsulfanylaniline;hydrochloride is COc1cc(SC)ccc1N.Cl.
What is the InChIKey of 2-methoxy-4-methylsulfanylaniline;hydrochloride?
The InChIKey is MFSQQZUMFMDTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS.ClH/c1-10-8-5-6(11-2)3-4-7(8)9;/h3-5H,9H2,1-2H3;1H.
What are the key properties of 2-methoxy-4-methylsulfanylaniline;hydrochloride?
2-methoxy-4-methylsulfanylaniline;hydrochloride has a molecular weight of 205.71 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylsulfanylaniline;hydrochloride is sourced from PubChem (CID 86182157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).