3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine

C16H15NO3S — CID 117170668

IUPAC3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine
SMILESCc1ccc(OCC2=CS(=O)(=O)c3cccc(N)c32)cc1
InChIInChI=1S/C16H15NO3S/c1-11-5-7-13(8-6-11)20-9-12-10-21(18,19)15-4-2-3-14(17)16(12)15/h2-8,10H,9,17H2,1H3
InChIKeyIGJXJTFIZZSOAO-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.78
Rot. Bonds3

About 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine

3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine (PubChem CID 117170668) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine.

Molecular Properties

Compound Name3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine
PubChem CID117170668
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine
SMILESCc1ccc(OCC2=CS(=O)(=O)c3cccc(N)c32)cc1
InChIInChI=1S/C16H15NO3S/c1-11-5-7-13(8-6-11)20-9-12-10-21(18,19)15-4-2-3-14(17)16(12)15/h2-8,10H,9,17H2,1H3
InChIKeyIGJXJTFIZZSOAO-UHFFFAOYSA-N
XLogP2.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185564
5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185025
4-fluoro-3-[(2-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170643
3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170648
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232
2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline
CID 82097227
3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-5-amine
CID 117174524
3-[(4-methylphenoxy)methyl]-1-benzofuran-7-amine
CID 117181082
3-[(4-methylphenoxy)methyl]-1H-indol-4-amine
CID 117171375
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177894

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine?
The IUPAC name of 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine (CID 117170668) is 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine.
What is the SMILES notation for 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine?
The canonical SMILES for 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine is Cc1ccc(OCC2=CS(=O)(=O)c3cccc(N)c32)cc1.
What is the InChIKey of 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine?
The InChIKey is IGJXJTFIZZSOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-5-7-13(8-6-11)20-9-12-10-21(18,19)15-4-2-3-14(17)16(12)15/h2-8,10H,9,17H2,1H3.
What are the key properties of 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine?
3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine has a molecular weight of 301.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine is sourced from PubChem (CID 117170668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).