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

C12H16OS — CID 79404000

IUPAC2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
SMILESCC(C)OCC1Cc2ccccc2S1
InChIInChI=1S/C12H16OS/c1-9(2)13-8-11-7-10-5-3-4-6-12(10)14-11/h3-6,9,11H,7-8H2,1-2H3
InChIKeyUSPUNZWKHWOBSM-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.13
Rot. Bonds3

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

2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene (PubChem CID 79404000) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
PubChem CID79404000
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
SMILESCC(C)OCC1Cc2ccccc2S1
InChIInChI=1S/C12H16OS/c1-9(2)13-8-11-7-10-5-3-4-6-12(10)14-11/h3-6,9,11H,7-8H2,1-2H3
InChIKeyUSPUNZWKHWOBSM-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
(1R)-1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 79222447
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)ethanamine
CID 79221930
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 107754265
2-[(2-chlorophenyl)methoxymethyl]-2,3-dihydro-1-benzothiophene
CID 79403845
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine
CID 82715413
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-2-amine
CID 79228408
2-[(2,3-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403843
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methoxypropan-2-amine
CID 79213714
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-2-amine
CID 79228415

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene (CID 79404000) is 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene is CC(C)OCC1Cc2ccccc2S1.
What is the InChIKey of 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is USPUNZWKHWOBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9(2)13-8-11-7-10-5-3-4-6-12(10)14-11/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene?
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 208.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79404000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).