(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate

C12H14O2S — CID 101121699

IUPAC(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)CSc2ccccc21
InChIInChI=1S/C12H14O2S/c1-9(13)14-7-12(2)8-15-11-6-4-3-5-10(11)12/h3-6H,7-8H2,1-2H3
InChIKeyXLKBICJSXVQDEJ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.61
Rot. Bonds2

About (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate

(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate (PubChem CID 101121699) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
PubChem CID101121699
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)CSc2ccccc21
InChIInChI=1S/C12H14O2S/c1-9(13)14-7-12(2)8-15-11-6-4-3-5-10(11)12/h3-6H,7-8H2,1-2H3
InChIKeyXLKBICJSXVQDEJ-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate
CID 134958098
2-[(1S)-1-methyl-2,3-dihydroinden-1-yl]ethyl acetate
CID 146167069
(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate
CID 101121698
(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate
CID 90124476
(3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate
CID 102413135
3-bromo-3-methyl-2H-1-benzothiophene
CID 142211498
3-hydroxy-2H-1-benzothiophene-3-carboxylic acid
CID 82399650
methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate
CID 79848760
methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
CID 138563831
[(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate
CID 177472898
(2-methyl-5-propan-2-yl-1,3-dihydroinden-2-yl)methyl acetate
CID 121484853
ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate
CID 66324041

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate?
The IUPAC name of (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate (CID 101121699) is (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate.
What is the SMILES notation for (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate?
The canonical SMILES for (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate is CC(=O)OCC1(C)CSc2ccccc21.
What is the InChIKey of (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate?
The InChIKey is XLKBICJSXVQDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9(13)14-7-12(2)8-15-11-6-4-3-5-10(11)12/h3-6H,7-8H2,1-2H3.
What are the key properties of (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate?
(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate has a molecular weight of 222.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-1-benzothiophen-3-yl)methyl acetate is sourced from PubChem (CID 101121699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).