3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol

C11H13FO3S — CID 63162595

IUPAC3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2ccccc2F)C1
InChIInChI=1S/C11H13FO3S/c12-10-4-2-1-3-9(10)7-11(13)5-6-16(14,15)8-11/h1-4,13H,5-8H2
InChIKeyOBMNVYLEOBBBGS-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.92
Rot. Bonds2

About 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol

3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 63162595) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID63162595
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2ccccc2F)C1
InChIInChI=1S/C11H13FO3S/c12-10-4-2-1-3-9(10)7-11(13)5-6-16(14,15)8-11/h1-4,13H,5-8H2
InChIKeyOBMNVYLEOBBBGS-UHFFFAOYSA-N
XLogP0.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol (CID 63162595) is 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol is O=S1(=O)CCC(O)(Cc2ccccc2F)C1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is OBMNVYLEOBBBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c12-10-4-2-1-3-9(10)7-11(13)5-6-16(14,15)8-11/h1-4,13H,5-8H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 244.29 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 63162595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).