[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone

C14H14FNO2S — CID 60817735

IUPAC[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(C#CCO)cc1F)N1CCSCC1
InChIInChI=1S/C14H14FNO2S/c15-13-10-11(2-1-7-17)3-4-12(13)14(18)16-5-8-19-9-6-16/h3-4,10,17H,5-9H2
InChIKeyJFLIRCHWZKQPSZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.36
Rot. Bonds1

About [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone

[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 60817735) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID60817735
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(C#CCO)cc1F)N1CCSCC1
InChIInChI=1S/C14H14FNO2S/c15-13-10-11(2-1-7-17)3-4-12(13)14(18)16-5-8-19-9-6-16/h3-4,10,17H,5-9H2
InChIKeyJFLIRCHWZKQPSZ-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.36
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-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone (CID 60817735) is [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone is O=C(c1ccc(C#CCO)cc1F)N1CCSCC1.
What is the InChIKey of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is JFLIRCHWZKQPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c15-13-10-11(2-1-7-17)3-4-12(13)14(18)16-5-8-19-9-6-16/h3-4,10,17H,5-9H2.
What are the key properties of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone?
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 279.34 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 60817735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).