2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate

C12H20O2S — CID 118447616

IUPAC2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)CC=C(C(C)C)S1
InChIInChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5,9H,6-8H2,1-4H3
InChIKeyDNRULLOPUXYKIO-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.38
Rot. Bonds4

About 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate

2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate (PubChem CID 118447616) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate
PubChem CID118447616
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)CC=C(C(C)C)S1
InChIInChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5,9H,6-8H2,1-4H3
InChIKeyDNRULLOPUXYKIO-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate
CID 118437129
2-(5-methyl-2-prop-1-en-2-yl-2H-thiophen-5-yl)ethyl acetate
CID 118437197
2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate
CID 118437202
2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate
CID 118447671
2-(2-methyl-5-prop-1-en-2-yl-3H-thiophen-2-yl)ethyl acetate
CID 118447677
2-(2-ethoxyethyl)-2-methyl-5-propan-2-yl-3H-thiophene
CID 123185657
Ethyl 5-ethyl-2-methyl-2,3-dihydrothiophene-3-carboxylate
CID 143095546
Ethyl 3-(3-methyl-2,3-dihydrothiophen-5-yl)propanoate
CID 178137935
2-(2,6-Dimethylhept-5-enyl)-1,3-oxathiolan-5-one
CID 14364527
Cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate
CID 78842086
Ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate
CID 131749380

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate?
The IUPAC name of 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate (CID 118447616) is 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate.
What is the SMILES notation for 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate?
The canonical SMILES for 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate is CC(=O)OCCC1(C)CC=C(C(C)C)S1.
What is the InChIKey of 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate?
The InChIKey is DNRULLOPUXYKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5,9H,6-8H2,1-4H3.
What are the key properties of 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate?
2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate has a molecular weight of 228.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethyl acetate is sourced from PubChem (CID 118447616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).