S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate

C9H5F2NO2S — CID 86650718

IUPACS-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate
SMILESO=C=NSC(=O)C(F)c1ccccc1F
InChIInChI=1S/C9H5F2NO2S/c10-7-4-2-1-3-6(7)8(11)9(14)15-12-5-13/h1-4,8H
InChIKeyPGGQHYDNGJVTLQ-UHFFFAOYSA-N
MW229.21 g/mol
LogP2.35
Rot. Bonds3

About S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate

S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate (PubChem CID 86650718) has the molecular formula C9H5F2NO2S and a molecular weight of 229.21 g/mol. Its IUPAC name is S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate.

Molecular Properties

Compound NameS-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate
PubChem CID86650718
Molecular FormulaC9H5F2NO2S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC NameS-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate
SMILESO=C=NSC(=O)C(F)c1ccccc1F
InChIInChI=1S/C9H5F2NO2S/c10-7-4-2-1-3-6(7)8(11)9(14)15-12-5-13/h1-4,8H
InChIKeyPGGQHYDNGJVTLQ-UHFFFAOYSA-N
XLogP2.35
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-2-(2-fluorophenyl)acetamide
CID 115013813
1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene
CID 84768910
1-fluoro-2-(1-isocyanatoethyl)benzene
CID 63109861
2,3-diamino-3-(2-fluorophenyl)propanoic acid
CID 116942285
2-(2-fluorophenyl)-2-isocyanatoacetonitrile
CID 82884776
2-fluoro-2-(2-fluorophenyl)-1-(1,2-oxazol-3-yl)ethanone
CID 87173495
bis(2-fluorophenyl)methanol
CID 18424663
2,2,3-trifluoro-3-(2-fluorophenyl)propanoic acid
CID 105478777
3-(2-fluorophenyl)butan-2-one
CID 66436572
1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea
CID 2249543
2-fluoro-2-(2-fluorophenyl)acetonitrile
CID 53400325
N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
CID 2526936

Frequently Asked Questions

What is the IUPAC name of S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate?
The IUPAC name of S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate (CID 86650718) is S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate.
What is the SMILES notation for S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate?
The canonical SMILES for S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate is O=C=NSC(=O)C(F)c1ccccc1F.
What is the InChIKey of S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate?
The InChIKey is PGGQHYDNGJVTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2S/c10-7-4-2-1-3-6(7)8(11)9(14)15-12-5-13/h1-4,8H.
What are the key properties of S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate?
S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate has a molecular weight of 229.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate is sourced from PubChem (CID 86650718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).