methyl 2-(4,5-dimethylthiophen-2-yl)acetate

C9H12O2S — CID 13351277

IUPACmethyl 2-(4,5-dimethylthiophen-2-yl)acetate
SMILESCOC(=O)Cc1cc(C)c(C)s1
InChIInChI=1S/C9H12O2S/c1-6-4-8(12-7(6)2)5-9(10)11-3/h4H,5H2,1-3H3
InChIKeySFDBCAIRKSUCBO-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-(4,5-dimethylthiophen-2-yl)acetate

methyl 2-(4,5-dimethylthiophen-2-yl)acetate (PubChem CID 13351277) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is methyl 2-(4,5-dimethylthiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethylthiophen-2-yl)acetate
PubChem CID13351277
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Namemethyl 2-(4,5-dimethylthiophen-2-yl)acetate
SMILESCOC(=O)Cc1cc(C)c(C)s1
InChIInChI=1S/C9H12O2S/c1-6-4-8(12-7(6)2)5-9(10)11-3/h4H,5H2,1-3H3
InChIKeySFDBCAIRKSUCBO-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-(2-methoxy-2-oxoethyl)thieno[3,2-b]thiophen-2-yl]acetate
CID 146300530
methyl 2-[5-(4-hydroxyphenyl)-4-methylthiophen-2-yl]acetate
CID 86241486
methyl 2-(5-amino-4-carbamoylthiophen-2-yl)acetate
CID 134241403
methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate
CID 65246530
methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate
CID 65243717
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzamide
CID 65241851
2-hydroxyethyl N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate
CID 79348993
methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate
CID 82887380
methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate
CID 82886040
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 79038909
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-2-(methylamino)propanamide
CID 65241720
methyl 2-(5-butanoylthiophen-2-yl)acetate
CID 13224044

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethylthiophen-2-yl)acetate?
The IUPAC name of methyl 2-(4,5-dimethylthiophen-2-yl)acetate (CID 13351277) is methyl 2-(4,5-dimethylthiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-(4,5-dimethylthiophen-2-yl)acetate?
The canonical SMILES for methyl 2-(4,5-dimethylthiophen-2-yl)acetate is COC(=O)Cc1cc(C)c(C)s1.
What is the InChIKey of methyl 2-(4,5-dimethylthiophen-2-yl)acetate?
The InChIKey is SFDBCAIRKSUCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-6-4-8(12-7(6)2)5-9(10)11-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-(4,5-dimethylthiophen-2-yl)acetate?
methyl 2-(4,5-dimethylthiophen-2-yl)acetate has a molecular weight of 184.26 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethylthiophen-2-yl)acetate is sourced from PubChem (CID 13351277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).