3-(propan-2-yloxymethyl)-1-benzothiophene

C12H14OS — CID 117170953

IUPAC3-(propan-2-yloxymethyl)-1-benzothiophene
SMILESCC(C)OCc1csc2ccccc12
InChIInChI=1S/C12H14OS/c1-9(2)13-7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9H,7H2,1-2H3
InChIKeyKEFWZBYQBSQTIZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.83
Rot. Bonds3

About 3-(propan-2-yloxymethyl)-1-benzothiophene

3-(propan-2-yloxymethyl)-1-benzothiophene (PubChem CID 117170953) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(propan-2-yloxymethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(propan-2-yloxymethyl)-1-benzothiophene
PubChem CID117170953
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name3-(propan-2-yloxymethyl)-1-benzothiophene
SMILESCC(C)OCc1csc2ccccc12
InChIInChI=1S/C12H14OS/c1-9(2)13-7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9H,7H2,1-2H3
InChIKeyKEFWZBYQBSQTIZ-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(propan-2-yloxymethyl)-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzothiophen-3-yl)-3-propan-2-yloxypropan-2-amine
CID 105116551
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
1-benzothiophen-3-ylmethyl 4-methylpentanoate
CID 55885356
3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene
CID 55231292
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
1-(1-benzothiophen-3-yl)-3-ethoxy-N,4-dimethylpentan-2-amine
CID 116721185
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
3-(2-methyl-3-phenylpropyl)-1-benzothiophene
CID 4715035
2-(1-benzothiophen-3-yl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65424756
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxymethyl)-1-benzothiophene?
The IUPAC name of 3-(propan-2-yloxymethyl)-1-benzothiophene (CID 117170953) is 3-(propan-2-yloxymethyl)-1-benzothiophene.
What is the SMILES notation for 3-(propan-2-yloxymethyl)-1-benzothiophene?
The canonical SMILES for 3-(propan-2-yloxymethyl)-1-benzothiophene is CC(C)OCc1csc2ccccc12.
What is the InChIKey of 3-(propan-2-yloxymethyl)-1-benzothiophene?
The InChIKey is KEFWZBYQBSQTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-9(2)13-7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3-(propan-2-yloxymethyl)-1-benzothiophene?
3-(propan-2-yloxymethyl)-1-benzothiophene has a molecular weight of 206.31 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxymethyl)-1-benzothiophene is sourced from PubChem (CID 117170953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).