4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol

C15H17FO2S — CID 11448861

IUPAC4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol
SMILESOCCC#CC1CC[C@@H](COc2ccc(F)cc2)S1
InChIInChI=1S/C15H17FO2S/c16-12-4-6-13(7-5-12)18-11-15-9-8-14(19-15)3-1-2-10-17/h4-7,14-15,17H,2,8-11H2/t14?,15-/m0/s1
InChIKeyJESCFNOEKPWPJI-LOACHALJSA-N
MW280.36 g/mol
LogP2.85
Rot. Bonds4

About 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol

4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol (PubChem CID 11448861) has the molecular formula C15H17FO2S and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol
PubChem CID11448861
Molecular FormulaC15H17FO2S
Molecular Weight280.36 g/mol
Exact Mass280.09
IUPAC Name4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol
SMILESOCCC#CC1CC[C@@H](COc2ccc(F)cc2)S1
InChIInChI=1S/C15H17FO2S/c16-12-4-6-13(7-5-12)18-11-15-9-8-14(19-15)3-1-2-10-17/h4-7,14-15,17H,2,8-11H2/t14?,15-/m0/s1
InChIKeyJESCFNOEKPWPJI-LOACHALJSA-N
XLogP2.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol (CID 11448861) is 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol is OCCC#CC1CC[C@@H](COc2ccc(F)cc2)S1.
What is the InChIKey of 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol?
The InChIKey is JESCFNOEKPWPJI-LOACHALJSA-N. The full InChI is InChI=1S/C15H17FO2S/c16-12-4-6-13(7-5-12)18-11-15-9-8-14(19-15)3-1-2-10-17/h4-7,14-15,17H,2,8-11H2/t14?,15-/m0/s1.
What are the key properties of 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol?
4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol has a molecular weight of 280.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(4-fluorophenoxy)methyl]thiolan-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 11448861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).