4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol

C14H18O2S — CID 114157752

IUPAC4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(COCCC2CC2)s1
InChIInChI=1S/C14H18O2S/c15-9-2-1-3-13-6-7-14(17-13)11-16-10-8-12-4-5-12/h6-7,12,15H,2,4-5,8-11H2
InChIKeyRTQYKQAEEGQVHD-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.80
Rot. Bonds6

About 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol

4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol (PubChem CID 114157752) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol
PubChem CID114157752
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(COCCC2CC2)s1
InChIInChI=1S/C14H18O2S/c15-9-2-1-3-13-6-7-14(17-13)11-16-10-8-12-4-5-12/h6-7,12,15H,2,4-5,8-11H2
InChIKeyRTQYKQAEEGQVHD-UHFFFAOYSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol (CID 114157752) is 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol is OCCC#Cc1ccc(COCCC2CC2)s1.
What is the InChIKey of 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol?
The InChIKey is RTQYKQAEEGQVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-9-2-1-3-13-6-7-14(17-13)11-16-10-8-12-4-5-12/h6-7,12,15H,2,4-5,8-11H2.
What are the key properties of 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol?
4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol has a molecular weight of 250.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 114157752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).