4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol

C17H22FNOS — CID 79699204

IUPAC4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCC1CN(Cc2cc(F)cc(C#CCCO)c2)CC(C)S1
InChIInChI=1S/C17H22FNOS/c1-13-10-19(11-14(2)21-13)12-16-7-15(5-3-4-6-20)8-17(18)9-16/h7-9,13-14,20H,4,6,10-12H2,1-2H3
InChIKeyAKLNWSRXAUKJIR-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.89
Rot. Bonds3

About 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol

4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 79699204) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID79699204
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC Name4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCC1CN(Cc2cc(F)cc(C#CCCO)c2)CC(C)S1
InChIInChI=1S/C17H22FNOS/c1-13-10-19(11-14(2)21-13)12-16-7-15(5-3-4-6-20)8-17(18)9-16/h7-9,13-14,20H,4,6,10-12H2,1-2H3
InChIKeyAKLNWSRXAUKJIR-UHFFFAOYSA-N
XLogP2.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.89
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-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol (CID 79699204) is 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol is CC1CN(Cc2cc(F)cc(C#CCCO)c2)CC(C)S1.
What is the InChIKey of 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is AKLNWSRXAUKJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-13-10-19(11-14(2)21-13)12-16-7-15(5-3-4-6-20)8-17(18)9-16/h7-9,13-14,20H,4,6,10-12H2,1-2H3.
What are the key properties of 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 307.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 79699204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).