2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide

C11H10FNO3S — CID 43609412

IUPAC2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OC1CCOC1=O
InChIInChI=1S/C11H10FNO3S/c12-6-2-1-3-7(9(6)10(13)17)16-8-4-5-15-11(8)14/h1-3,8H,4-5H2,(H2,13,17)
InChIKeyICLRMXBTRHORAK-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.15
Rot. Bonds3

About 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide

2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide (PubChem CID 43609412) has the molecular formula C11H10FNO3S and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
PubChem CID43609412
Molecular FormulaC11H10FNO3S
Molecular Weight255.27 g/mol
Exact Mass255.04
IUPAC Name2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OC1CCOC1=O
InChIInChI=1S/C11H10FNO3S/c12-6-2-1-3-7(9(6)10(13)17)16-8-4-5-15-11(8)14/h1-3,8H,4-5H2,(H2,13,17)
InChIKeyICLRMXBTRHORAK-UHFFFAOYSA-N
XLogP1.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide (CID 43609412) is 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide is NC(=S)c1c(F)cccc1OC1CCOC1=O.
What is the InChIKey of 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
The InChIKey is ICLRMXBTRHORAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3S/c12-6-2-1-3-7(9(6)10(13)17)16-8-4-5-15-11(8)14/h1-3,8H,4-5H2,(H2,13,17).
What are the key properties of 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide?
2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide has a molecular weight of 255.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-oxooxolan-3-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 43609412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).