4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol

C15H18FNO3S — CID 79556364

IUPAC4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1CN(Cc2cc(C#CCCO)ccc2F)S(=O)(=O)C1
InChIInChI=1S/C15H18FNO3S/c1-12-9-17(21(19,20)11-12)10-14-8-13(4-2-3-7-18)5-6-15(14)16/h5-6,8,12,18H,3,7,9-11H2,1H3
InChIKeyKIYBKPXWWXSZHZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.34
Rot. Bonds3

About 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol

4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 79556364) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID79556364
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1CN(Cc2cc(C#CCCO)ccc2F)S(=O)(=O)C1
InChIInChI=1S/C15H18FNO3S/c1-12-9-17(21(19,20)11-12)10-14-8-13(4-2-3-7-18)5-6-15(14)16/h5-6,8,12,18H,3,7,9-11H2,1H3
InChIKeyKIYBKPXWWXSZHZ-UHFFFAOYSA-N
XLogP1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol with MolForge

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Related Compounds

3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol
CID 79589494
4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
CID 79556366
(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 79179163
[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
CID 54967183
2-cyclobutyl-N-[[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]acetamide
CID 103165231
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
CID 62966319
4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 79507329
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 64597871
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 60974766
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
CID 104781092

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol (CID 79556364) is 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol is CC1CN(Cc2cc(C#CCCO)ccc2F)S(=O)(=O)C1.
What is the InChIKey of 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is KIYBKPXWWXSZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-12-9-17(21(19,20)11-12)10-14-8-13(4-2-3-7-18)5-6-15(14)16/h5-6,8,12,18H,3,7,9-11H2,1H3.
What are the key properties of 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol?
4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 311.38 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79556364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).