methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate

C12H12O2S — CID 58828756

IUPACmethyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
SMILESCOC(=O)Cc1csc2cc(C)ccc12
InChIInChI=1S/C12H12O2S/c1-8-3-4-10-9(6-12(13)14-2)7-15-11(10)5-8/h3-5,7H,6H2,1-2H3
InChIKeyKNBVWFASRPXVBA-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.93
Rot. Bonds2

About methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate

methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate (PubChem CID 58828756) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
PubChem CID58828756
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
SMILESCOC(=O)Cc1csc2cc(C)ccc12
InChIInChI=1S/C12H12O2S/c1-8-3-4-10-9(6-12(13)14-2)7-15-11(10)5-8/h3-5,7H,6H2,1-2H3
InChIKeyKNBVWFASRPXVBA-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-6-methyl-1-benzothiophene
CID 142026591
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
CID 57310358
N-[(6-methyl-1-benzothiophen-3-yl)methyl]ethanamine
CID 117185619
methyl 2-(6-methoxy-7-methyl-1-benzothiophen-3-yl)acetate
CID 131734521
methyl 2-(6-methyl-1H-indol-3-yl)acetate
CID 58828790
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
methyl 2-(1-chloro-6-methylnaphthalen-2-yl)acetate
CID 54155467
6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene
CID 117185600
methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate
CID 134614159
ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate
CID 131734527
methyl 2-(2,6-dimethyl-1H-indol-3-yl)acetate
CID 54107367
1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
CID 117196113

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate?
The IUPAC name of methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate (CID 58828756) is methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate?
The canonical SMILES for methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate is COC(=O)Cc1csc2cc(C)ccc12.
What is the InChIKey of methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate?
The InChIKey is KNBVWFASRPXVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-8-3-4-10-9(6-12(13)14-2)7-15-11(10)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate?
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate has a molecular weight of 220.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate is sourced from PubChem (CID 58828756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).