[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone

C15H16FNO2S — CID 60815976

IUPAC[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(C#CCCO)cc1F)N1CCSCC1
InChIInChI=1S/C15H16FNO2S/c16-14-11-12(3-1-2-8-18)4-5-13(14)15(19)17-6-9-20-10-7-17/h4-5,11,18H,2,6-10H2
InChIKeyINNMIYWVTMANRI-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.75
Rot. Bonds2

About [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone

[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 60815976) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID60815976
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(C#CCCO)cc1F)N1CCSCC1
InChIInChI=1S/C15H16FNO2S/c16-14-11-12(3-1-2-8-18)4-5-13(14)15(19)17-6-9-20-10-7-17/h4-5,11,18H,2,6-10H2
InChIKeyINNMIYWVTMANRI-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.75
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 [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone (CID 60815976) is [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone is O=C(c1ccc(C#CCCO)cc1F)N1CCSCC1.
What is the InChIKey of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is INNMIYWVTMANRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c16-14-11-12(3-1-2-8-18)4-5-13(14)15(19)17-6-9-20-10-7-17/h4-5,11,18H,2,6-10H2.
What are the key properties of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone?
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 293.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 60815976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).