2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide

C9H7F2NO2S — CID 147511948

IUPAC2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
SMILESNC(=S)Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C9H7F2NO2S/c10-9(11)13-6-3-1-2-5(4-7(12)15)8(6)14-9/h1-3H,4H2,(H2,12,15)
InChIKeyFJMBMSLNEDLXGV-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.84
Rot. Bonds2

About 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide

2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide (PubChem CID 147511948) has the molecular formula C9H7F2NO2S and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
PubChem CID147511948
Molecular FormulaC9H7F2NO2S
Molecular Weight231.22 g/mol
Exact Mass231.02
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
SMILESNC(=S)Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C9H7F2NO2S/c10-9(11)13-6-3-1-2-5(4-7(12)15)8(6)14-9/h1-3H,4H2,(H2,12,15)
InChIKeyFJMBMSLNEDLXGV-UHFFFAOYSA-N
XLogP1.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155
3-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 10867678
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
CID 167991337
4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
CID 130293579
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
CID 15712919
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine
CID 171207838
(1R,2S)-2-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 96804211
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
CID 171207850
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
CID 53246107

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide (CID 147511948) is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide is NC(=S)Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide?
The InChIKey is FJMBMSLNEDLXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2S/c10-9(11)13-6-3-1-2-5(4-7(12)15)8(6)14-9/h1-3H,4H2,(H2,12,15).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide?
2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide has a molecular weight of 231.22 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide is sourced from PubChem (CID 147511948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).