4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol

C17H18O3S — CID 107709793

IUPAC4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESOCCC#Cc1csc(COc2ccc(CCO)cc2)c1
InChIInChI=1S/C17H18O3S/c18-9-2-1-3-15-11-17(21-13-15)12-20-16-6-4-14(5-7-16)8-10-19/h4-7,11,13,18-19H,2,8-10,12H2
InChIKeyKJCAOYGHZVJIOU-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.60
Rot. Bonds6

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

4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 107709793) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID107709793
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESOCCC#Cc1csc(COc2ccc(CCO)cc2)c1
InChIInChI=1S/C17H18O3S/c18-9-2-1-3-15-11-17(21-13-15)12-20-16-6-4-14(5-7-16)8-10-19/h4-7,11,13,18-19H,2,8-10,12H2
InChIKeyKJCAOYGHZVJIOU-UHFFFAOYSA-N
XLogP2.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]phenyl]ethanol
CID 107709786
4-[5-(2-cyclobutylethoxymethyl)thiophen-3-yl]but-3-yn-1-ol
CID 106203831
3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol
CID 107709800
3-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 107709792
3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 55245412
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol
CID 79671952
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349
4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
CID 62982088
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanol
CID 103844460
2-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 58112081

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol (CID 107709793) is 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol is OCCC#Cc1csc(COc2ccc(CCO)cc2)c1.
What is the InChIKey of 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is KJCAOYGHZVJIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c18-9-2-1-3-15-11-17(21-13-15)12-20-16-6-4-14(5-7-16)8-10-19/h4-7,11,13,18-19H,2,8-10,12H2.
What are the key properties of 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 302.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 107709793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).