2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol

C12H20O2S — CID 116713377

IUPAC2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol
SMILESCCOC(C(O)c1cccs1)C(C)(C)C
InChIInChI=1S/C12H20O2S/c1-5-14-11(12(2,3)4)10(13)9-7-6-8-15-9/h6-8,10-11,13H,5H2,1-4H3
InChIKeyIMKQLGWIOSLDIR-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.23
Rot. Bonds4

About 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol

2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol (PubChem CID 116713377) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol.

Molecular Properties

Compound Name2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol
PubChem CID116713377
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol
SMILESCCOC(C(O)c1cccs1)C(C)(C)C
InChIInChI=1S/C12H20O2S/c1-5-14-11(12(2,3)4)10(13)9-7-6-8-15-9/h6-8,10-11,13H,5H2,1-4H3
InChIKeyIMKQLGWIOSLDIR-UHFFFAOYSA-N
XLogP3.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-1-thiophen-2-ylpropan-1-ol
CID 64541559
3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
CID 103457313
1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol
CID 107359632
1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
(1R,2R)-3-methyl-1-thiophen-2-ylbutane-1,2-diol
CID 138661529
4-ethoxy-N-ethyl-5,5-dimethyl-1-thiophen-2-ylhexan-3-amine
CID 116725711
2,2-dimethyl-1-thiophen-2-ylbutan-1-ol
CID 62677118
3-ethyl-1-thiophen-2-ylpentane-1,2-diol
CID 103459851
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 102314551
1-thiophen-2-ylpropane-1,2,3-triol
CID 59769549
2-bromo-1-thiophen-2-ylpropan-1-ol
CID 116863277
(2-ethoxy-3-methyl-1-thiophen-2-ylbutyl)hydrazine
CID 105272371

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol?
The IUPAC name of 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol (CID 116713377) is 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol.
What is the SMILES notation for 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol?
The canonical SMILES for 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol is CCOC(C(O)c1cccs1)C(C)(C)C.
What is the InChIKey of 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol?
The InChIKey is IMKQLGWIOSLDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-5-14-11(12(2,3)4)10(13)9-7-6-8-15-9/h6-8,10-11,13H,5H2,1-4H3.
What are the key properties of 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol?
2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol has a molecular weight of 228.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol is sourced from PubChem (CID 116713377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).