4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline

C11H17NOS — CID 19804747

IUPAC4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline
SMILESCCSc1ccc(N)c(C)c1COC
InChIInChI=1S/C11H17NOS/c1-4-14-11-6-5-10(12)8(2)9(11)7-13-3/h5-6H,4,7,12H2,1-3H3
InChIKeySFLDINOBUHRWFH-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.84
Rot. Bonds4

About 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline

4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline (PubChem CID 19804747) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline.

Molecular Properties

Compound Name4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline
PubChem CID19804747
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline
SMILESCCSc1ccc(N)c(C)c1COC
InChIInChI=1S/C11H17NOS/c1-4-14-11-6-5-10(12)8(2)9(11)7-13-3/h5-6H,4,7,12H2,1-3H3
InChIKeySFLDINOBUHRWFH-UHFFFAOYSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.84
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 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline?
The IUPAC name of 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline (CID 19804747) is 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline.
What is the SMILES notation for 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline?
The canonical SMILES for 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline is CCSc1ccc(N)c(C)c1COC.
What is the InChIKey of 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline?
The InChIKey is SFLDINOBUHRWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-4-14-11-6-5-10(12)8(2)9(11)7-13-3/h5-6H,4,7,12H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline?
4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline has a molecular weight of 211.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-3-(methoxymethyl)-2-methylaniline is sourced from PubChem (CID 19804747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).