3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol

C15H13FO2S — CID 107170214

IUPAC3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccc(OCc2ccc(C#CCO)s2)cc1F
InChIInChI=1S/C15H13FO2S/c1-11-4-5-12(9-15(11)16)18-10-14-7-6-13(19-14)3-2-8-17/h4-7,9,17H,8,10H2,1H3
InChIKeyWOLBKFNGBSCMDL-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.12
Rot. Bonds3

About 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 107170214) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID107170214
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccc(OCc2ccc(C#CCO)s2)cc1F
InChIInChI=1S/C15H13FO2S/c1-11-4-5-12(9-15(11)16)18-10-14-7-6-13(19-14)3-2-8-17/h4-7,9,17H,8,10H2,1H3
InChIKeyWOLBKFNGBSCMDL-UHFFFAOYSA-N
XLogP3.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 62335600
3-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 107709792
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433
2,3-difluoro-1-[(3-fluoro-4-methylphenoxy)methyl]-4-methylbenzene
CID 163577321
3-(3-fluoro-4-methylphenoxy)propan-1-ol
CID 107170036
3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 82956913
2-[4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]phenyl]ethanol
CID 107709786
2-[(3-fluoro-4-methylphenoxy)methyl]-1,3-thiazole
CID 99836749
3-[2-fluoro-4-(2-fluoroethoxy)phenyl]prop-2-yn-1-ol
CID 80695113
3-[4-[(2,3-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202921
1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one
CID 63172786
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 107170214) is 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol is Cc1ccc(OCc2ccc(C#CCO)s2)cc1F.
What is the InChIKey of 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is WOLBKFNGBSCMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-11-4-5-12(9-15(11)16)18-10-14-7-6-13(19-14)3-2-8-17/h4-7,9,17H,8,10H2,1H3.
What are the key properties of 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 276.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-4-methylphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 107170214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).