2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol

C15H18FNO3S — CID 111110017

IUPAC2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
SMILESC#CCN(CC(O)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FNO3S/c1-2-8-17(14-7-9-21(19,20)11-14)10-15(18)12-3-5-13(16)6-4-12/h1,3-6,14-15,18H,7-11H2
InChIKeyVJMORFOCXCFYDA-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.98
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol

2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol (PubChem CID 111110017) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
PubChem CID111110017
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
SMILESC#CCN(CC(O)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FNO3S/c1-2-8-17(14-7-9-21(19,20)11-14)10-15(18)12-3-5-13(16)6-4-12/h1,3-6,14-15,18H,7-11H2
InChIKeyVJMORFOCXCFYDA-UHFFFAOYSA-N
XLogP0.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
CID 111110029
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 56541078
1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 84593347
(3R)-1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 97157233
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
CID 62661773
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 100701769
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
CID 56541083
3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
CID 106547010

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol (CID 111110017) is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol is C#CCN(CC(O)c1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol?
The InChIKey is VJMORFOCXCFYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-2-8-17(14-7-9-21(19,20)11-14)10-15(18)12-3-5-13(16)6-4-12/h1,3-6,14-15,18H,7-11H2.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol?
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol has a molecular weight of 311.38 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 111110017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).