(3,4-dimethylthiophen-2-yl)methyl acetate

C9H12O2S — CID 101466791

IUPAC(3,4-dimethylthiophen-2-yl)methyl acetate
SMILESCC(=O)OCc1scc(C)c1C
InChIInChI=1S/C9H12O2S/c1-6-5-12-9(7(6)2)4-11-8(3)10/h5H,4H2,1-3H3
InChIKeyYZDCTHHCTGDJIP-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.43
Rot. Bonds2

About (3,4-dimethylthiophen-2-yl)methyl acetate

(3,4-dimethylthiophen-2-yl)methyl acetate (PubChem CID 101466791) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is (3,4-dimethylthiophen-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-dimethylthiophen-2-yl)methyl acetate
PubChem CID101466791
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name(3,4-dimethylthiophen-2-yl)methyl acetate
SMILESCC(=O)OCc1scc(C)c1C
InChIInChI=1S/C9H12O2S/c1-6-5-12-9(7(6)2)4-11-8(3)10/h5H,4H2,1-3H3
InChIKeyYZDCTHHCTGDJIP-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylthiophen-2-yl)ethanamine
CID 82648461
(3-methyl-5-sulfamoylthiophen-2-yl)methyl acetate
CID 67305033
ethane;2-ethyl-3,4-dimethylthiophene
CID 154656862
1,3-thiazol-4-ylmethyl acetate
CID 45117618
(6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate
CID 151644316
(3-acetamido-2,4-dimethylphenyl)methyl acetate
CID 141195730
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
3,4-dimethylthiophene-2-carboxamide
CID 140551630
(3-amino-4-methylthiophen-2-yl)methanol
CID 141480048
1-(3,4-dimethylthiophen-2-yl)-N-methylmethanamine
CID 90764518
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
CID 13229295
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylthiophen-2-yl)methyl acetate?
The IUPAC name of (3,4-dimethylthiophen-2-yl)methyl acetate (CID 101466791) is (3,4-dimethylthiophen-2-yl)methyl acetate.
What is the SMILES notation for (3,4-dimethylthiophen-2-yl)methyl acetate?
The canonical SMILES for (3,4-dimethylthiophen-2-yl)methyl acetate is CC(=O)OCc1scc(C)c1C.
What is the InChIKey of (3,4-dimethylthiophen-2-yl)methyl acetate?
The InChIKey is YZDCTHHCTGDJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-6-5-12-9(7(6)2)4-11-8(3)10/h5H,4H2,1-3H3.
What are the key properties of (3,4-dimethylthiophen-2-yl)methyl acetate?
(3,4-dimethylthiophen-2-yl)methyl acetate has a molecular weight of 184.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylthiophen-2-yl)methyl acetate is sourced from PubChem (CID 101466791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).