2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate

C19H28O3S2 — CID 158659838

IUPAC2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate
SMILESCCC(CC)(CO)c1cccs1.COC(=O)C(C)(C)c1cccs1
InChIInChI=1S/C10H16OS.C9H12O2S/c1-3-10(4-2,8-11)9-6-5-7-12-9;1-9(2,8(10)11-3)7-5-4-6-12-7/h5-7,11H,3-4,8H2,1-2H3;4-6H,1-3H3
InChIKeyICPRHCIJVGEURY-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.00
Rot. Bonds6

About 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate

2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate (PubChem CID 158659838) has the molecular formula C19H28O3S2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate
PubChem CID158659838
Molecular FormulaC19H28O3S2
Molecular Weight368.56 g/mol
Exact Mass368.15
IUPAC Name2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate
SMILESCCC(CC)(CO)c1cccs1.COC(=O)C(C)(C)c1cccs1
InChIInChI=1S/C10H16OS.C9H12O2S/c1-3-10(4-2,8-11)9-6-5-7-12-9;1-9(2,8(10)11-3)7-5-4-6-12-7/h5-7,11H,3-4,8H2,1-2H3;4-6H,1-3H3
InChIKeyICPRHCIJVGEURY-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate?
The IUPAC name of 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate (CID 158659838) is 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate.
What is the SMILES notation for 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate?
The canonical SMILES for 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate is CCC(CC)(CO)c1cccs1.COC(=O)C(C)(C)c1cccs1.
What is the InChIKey of 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate?
The InChIKey is ICPRHCIJVGEURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS.C9H12O2S/c1-3-10(4-2,8-11)9-6-5-7-12-9;1-9(2,8(10)11-3)7-5-4-6-12-7/h5-7,11H,3-4,8H2,1-2H3;4-6H,1-3H3.
What are the key properties of 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate?
2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate has a molecular weight of 368.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 158659838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).