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

C15H14O3S — CID 55245412

IUPAC3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(COc2ccccc2CO)c1
InChIInChI=1S/C15H14O3S/c16-7-3-4-12-8-14(19-11-12)10-18-15-6-2-1-5-13(15)9-17/h1-2,5-6,8,11,16-17H,7,9-10H2
InChIKeySJJWTGAMCXDMJD-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.16
Rot. Bonds4

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

3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 55245412) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID55245412
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(COc2ccccc2CO)c1
InChIInChI=1S/C15H14O3S/c16-7-3-4-12-8-14(19-11-12)10-18-15-6-2-1-5-13(15)9-17/h1-2,5-6,8,11,16-17H,7,9-10H2
InChIKeySJJWTGAMCXDMJD-UHFFFAOYSA-N
XLogP2.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 55245412) is 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(COc2ccccc2CO)c1.
What is the InChIKey of 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is SJJWTGAMCXDMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c16-7-3-4-12-8-14(19-11-12)10-18-15-6-2-1-5-13(15)9-17/h1-2,5-6,8,11,16-17H,7,9-10H2.
What are the key properties of 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 274.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 55245412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).