3-(methoxymethyl)-4-methylsulfanylaniline

C9H13NOS — CID 89216635

IUPAC3-(methoxymethyl)-4-methylsulfanylaniline
SMILESCOCc1cc(N)ccc1SC
InChIInChI=1S/C9H13NOS/c1-11-6-7-5-8(10)3-4-9(7)12-2/h3-5H,6,10H2,1-2H3
InChIKeySZRNVJLDWXYNRD-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.14
Rot. Bonds3

About 3-(methoxymethyl)-4-methylsulfanylaniline

3-(methoxymethyl)-4-methylsulfanylaniline (PubChem CID 89216635) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-(methoxymethyl)-4-methylsulfanylaniline
PubChem CID89216635
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name3-(methoxymethyl)-4-methylsulfanylaniline
SMILESCOCc1cc(N)ccc1SC
InChIInChI=1S/C9H13NOS/c1-11-6-7-5-8(10)3-4-9(7)12-2/h3-5H,6,10H2,1-2H3
InChIKeySZRNVJLDWXYNRD-UHFFFAOYSA-N
XLogP2.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.14
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 3-(methoxymethyl)-4-methylsulfanylaniline?
The IUPAC name of 3-(methoxymethyl)-4-methylsulfanylaniline (CID 89216635) is 3-(methoxymethyl)-4-methylsulfanylaniline.
What is the SMILES notation for 3-(methoxymethyl)-4-methylsulfanylaniline?
The canonical SMILES for 3-(methoxymethyl)-4-methylsulfanylaniline is COCc1cc(N)ccc1SC.
What is the InChIKey of 3-(methoxymethyl)-4-methylsulfanylaniline?
The InChIKey is SZRNVJLDWXYNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-11-6-7-5-8(10)3-4-9(7)12-2/h3-5H,6,10H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-4-methylsulfanylaniline?
3-(methoxymethyl)-4-methylsulfanylaniline has a molecular weight of 183.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-methylsulfanylaniline is sourced from PubChem (CID 89216635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).