3-(ethoxymethyl)-4-methyl-1-benzothiophene

C12H14OS — CID 117184524

IUPAC3-(ethoxymethyl)-4-methyl-1-benzothiophene
SMILESCCOCc1csc2cccc(C)c12
InChIInChI=1S/C12H14OS/c1-3-13-7-10-8-14-11-6-4-5-9(2)12(10)11/h4-6,8H,3,7H2,1-2H3
InChIKeyIHHKBYJIGVEAJR-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.75
Rot. Bonds3

About 3-(ethoxymethyl)-4-methyl-1-benzothiophene

3-(ethoxymethyl)-4-methyl-1-benzothiophene (PubChem CID 117184524) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(ethoxymethyl)-4-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-(ethoxymethyl)-4-methyl-1-benzothiophene
PubChem CID117184524
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name3-(ethoxymethyl)-4-methyl-1-benzothiophene
SMILESCCOCc1csc2cccc(C)c12
InChIInChI=1S/C12H14OS/c1-3-13-7-10-8-14-11-6-4-5-9(2)12(10)11/h4-6,8H,3,7H2,1-2H3
InChIKeyIHHKBYJIGVEAJR-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-(ethoxymethyl)-1-benzothiophene
CID 117170982
(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate
CID 11208073
N-[(4-methyl-1-benzothiophen-3-yl)methyl]propan-2-amine
CID 117184526
4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene
CID 117170884
ethane;1-(ethoxymethyl)-2-methylbenzene
CID 143583110
3-(ethoxymethyl)-7-fluoro-1-benzothiophene
CID 117181592
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864
1-(4-methyl-1-benzothiophen-3-yl)ethanamine
CID 117119248
3-(ethoxymethyl)-7-methyl-1H-indole
CID 117186252
3-ethoxy-2,4-dimethyl-1-benzothiophene
CID 131169695
ethane;4-fluoro-3-methyl-1-benzothiophene
CID 176569094
(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497444

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-4-methyl-1-benzothiophene?
The IUPAC name of 3-(ethoxymethyl)-4-methyl-1-benzothiophene (CID 117184524) is 3-(ethoxymethyl)-4-methyl-1-benzothiophene.
What is the SMILES notation for 3-(ethoxymethyl)-4-methyl-1-benzothiophene?
The canonical SMILES for 3-(ethoxymethyl)-4-methyl-1-benzothiophene is CCOCc1csc2cccc(C)c12.
What is the InChIKey of 3-(ethoxymethyl)-4-methyl-1-benzothiophene?
The InChIKey is IHHKBYJIGVEAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-3-13-7-10-8-14-11-6-4-5-9(2)12(10)11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-(ethoxymethyl)-4-methyl-1-benzothiophene?
3-(ethoxymethyl)-4-methyl-1-benzothiophene has a molecular weight of 206.31 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-4-methyl-1-benzothiophene is sourced from PubChem (CID 117184524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).