3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol

C16H16O3S — CID 62335600

IUPAC3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCCOc1cccc(OCc2ccc(C#CCO)s2)c1
InChIInChI=1S/C16H16O3S/c1-2-18-13-5-3-6-14(11-13)19-12-16-9-8-15(20-16)7-4-10-17/h3,5-6,8-9,11,17H,2,10,12H2,1H3
InChIKeyCYKFGRXOPKFFRW-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.07
Rot. Bonds5

About 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 62335600) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID62335600
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCCOc1cccc(OCc2ccc(C#CCO)s2)c1
InChIInChI=1S/C16H16O3S/c1-2-18-13-5-3-6-14(11-13)19-12-16-9-8-15(20-16)7-4-10-17/h3,5-6,8-9,11,17H,2,10,12H2,1H3
InChIKeyCYKFGRXOPKFFRW-UHFFFAOYSA-N
XLogP3.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
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
3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 82956913
3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 63991790
5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743071
1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one
CID 63172786
1-[2-[(3-ethoxyphenoxy)methyl]furan-3-yl]-N-methylmethanamine
CID 62441796
1-(3-ethoxyphenyl)-2-(5-ethylthiophen-2-yl)ethanol
CID 62606842
3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63036793
1-ethoxy-3-ethynylbenzene
CID 53434126
6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 101076460
3-ethoxyphenol;iodoethane
CID 162028202
N-[[4-[(3-ethoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62442576

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 62335600) is 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol is CCOc1cccc(OCc2ccc(C#CCO)s2)c1.
What is the InChIKey of 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is CYKFGRXOPKFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-2-18-13-5-3-6-14(11-13)19-12-16-9-8-15(20-16)7-4-10-17/h3,5-6,8-9,11,17H,2,10,12H2,1H3.
What are the key properties of 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 288.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62335600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).