3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol

C12H12FNO3S — CID 54922552

IUPAC3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol
SMILESO=S1(=O)CCCN1c1ccc(F)cc1C#CCO
InChIInChI=1S/C12H12FNO3S/c13-11-4-5-12(10(9-11)3-1-7-15)14-6-2-8-18(14,16)17/h4-5,9,15H,2,6-8H2
InChIKeyVSECOSGISTYVLK-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.71
Rot. Bonds1

About 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol

3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 54922552) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID54922552
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol
SMILESO=S1(=O)CCCN1c1ccc(F)cc1C#CCO
InChIInChI=1S/C12H12FNO3S/c13-11-4-5-12(10(9-11)3-1-7-15)14-6-2-8-18(14,16)17/h4-5,9,15H,2,6-8H2
InChIKeyVSECOSGISTYVLK-UHFFFAOYSA-N
XLogP0.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol
CID 116816620
2-(2-bromo-4-fluorophenyl)-1,2-thiazolidine 1,1-dioxide
CID 28939241
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 54922933
4-fluoro-2-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 124707662
azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
CID 116814448
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64688470
2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid
CID 116814440
2-(2-fluorophenyl)-1,2-thiazolidine 1,1-dioxide
CID 71683758
2-(3-fluorophenyl)thiazinane 1,1-dioxide
CID 82081520
2-(2-fluorophenyl)thiazinane 1,1-dioxide
CID 82081518

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol (CID 54922552) is 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol is O=S1(=O)CCCN1c1ccc(F)cc1C#CCO.
What is the InChIKey of 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is VSECOSGISTYVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c13-11-4-5-12(10(9-11)3-1-7-15)14-6-2-8-18(14,16)17/h4-5,9,15H,2,6-8H2.
What are the key properties of 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol?
3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 269.30 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54922552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).