methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate

C8H12O2S — CID 123735135

IUPACmethyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate
SMILESCOC(=O)CC1=C(C)SCC1
InChIInChI=1S/C8H12O2S/c1-6-7(3-4-11-6)5-8(9)10-2/h3-5H2,1-2H3
InChIKeyWRSVEMQFYUZZCQ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.96
Rot. Bonds2

About methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate

methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate (PubChem CID 123735135) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate
PubChem CID123735135
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Namemethyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate
SMILESCOC(=O)CC1=C(C)SCC1
InChIInChI=1S/C8H12O2S/c1-6-7(3-4-11-6)5-8(9)10-2/h3-5H2,1-2H3
InChIKeyWRSVEMQFYUZZCQ-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
CID 13152938
methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10774479
Methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 11041461
ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122693
methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 134989012
Methyl 2-[2-(ethylsulfanylmethyl)cyclopropen-1-yl]acetate
CID 141231450
Methyl 4-(oxomethylidene)thiolane-2-carboxylate
CID 170693501
Ethyl 3-(2,4-dimethyl-2,3-dihydrothiophen-5-yl)propanoate
CID 177194537
CID 177194540
CID 177194540
methyl (1R,2S)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10845793
Methyl 2-(2,3-dihydrothiophen-4-yl)acetate
CID 13759301

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate?
The IUPAC name of methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate (CID 123735135) is methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate.
What is the SMILES notation for methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate?
The canonical SMILES for methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate is COC(=O)CC1=C(C)SCC1.
What is the InChIKey of methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate?
The InChIKey is WRSVEMQFYUZZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-6-7(3-4-11-6)5-8(9)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate?
methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate has a molecular weight of 172.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate is sourced from PubChem (CID 123735135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).