3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline

C11H17NOS — CID 15132871

IUPAC3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline
SMILESCOC(C)c1c(SC)ccc(N)c1C
InChIInChI=1S/C11H17NOS/c1-7-9(12)5-6-10(14-4)11(7)8(2)13-3/h5-6,8H,12H2,1-4H3
InChIKeyFQPBCYWNWMBSJX-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.01
Rot. Bonds3

About 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline

3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline (PubChem CID 15132871) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline
PubChem CID15132871
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline
SMILESCOC(C)c1c(SC)ccc(N)c1C
InChIInChI=1S/C11H17NOS/c1-7-9(12)5-6-10(14-4)11(7)8(2)13-3/h5-6,8H,12H2,1-4H3
InChIKeyFQPBCYWNWMBSJX-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.01
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-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline?
The IUPAC name of 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline (CID 15132871) is 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline.
What is the SMILES notation for 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline?
The canonical SMILES for 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline is COC(C)c1c(SC)ccc(N)c1C.
What is the InChIKey of 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline?
The InChIKey is FQPBCYWNWMBSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-7-9(12)5-6-10(14-4)11(7)8(2)13-3/h5-6,8H,12H2,1-4H3.
What are the key properties of 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline?
3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline has a molecular weight of 211.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-2-methyl-4-methylsulfanylaniline is sourced from PubChem (CID 15132871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).