3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol

C14H20O2S — CID 66224239

IUPAC3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)(C)CCOCc1sccc1C#CCO
InChIInChI=1S/C14H20O2S/c1-14(2,3)7-9-16-11-13-12(5-4-8-15)6-10-17-13/h6,10,15H,7-9,11H2,1-3H3
InChIKeyIRPIKSOFSPFFEB-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.04
Rot. Bonds4

About 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol

3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 66224239) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol
PubChem CID66224239
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)(C)CCOCc1sccc1C#CCO
InChIInChI=1S/C14H20O2S/c1-14(2,3)7-9-16-11-13-12(5-4-8-15)6-10-17-13/h6,10,15H,7-9,11H2,1-3H3
InChIKeyIRPIKSOFSPFFEB-UHFFFAOYSA-N
XLogP3.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 102722672
3-[2-[(2-fluorophenyl)methoxymethyl]thiophen-3-yl]prop-2-yn-1-ol
CID 63935339
1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 79389466
3-[2-[[2-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 107713889
3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 55142239
3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 103012058
3-[2-[(4-propylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 55049837
3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 62306222
4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol
CID 102722667
3-[2-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 66277641
N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
CID 81062453
3-(3-hydroxyprop-1-ynyl)-N-[2-(2-methoxyethoxy)ethyl]thiophene-2-carboxamide
CID 63796096

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol (CID 66224239) is 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol is CC(C)(C)CCOCc1sccc1C#CCO.
What is the InChIKey of 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is IRPIKSOFSPFFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-14(2,3)7-9-16-11-13-12(5-4-8-15)6-10-17-13/h6,10,15H,7-9,11H2,1-3H3.
What are the key properties of 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol?
3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 252.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 66224239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).