2-bromo-2,2-difluoroethanethial

C2HBrF2S — CID 87119482

IUPAC2-bromo-2,2-difluoroethanethial
SMILESFC(F)(Br)C=S
InChIInChI=1S/C2HBrF2S/c3-2(4,5)1-6/h1H
InChIKeyYEJUHMJFGYJOQV-UHFFFAOYSA-N
MW175.00 g/mol
LogP1.97
Rot. Bonds1

About 2-bromo-2,2-difluoroethanethial

2-bromo-2,2-difluoroethanethial (PubChem CID 87119482) has the molecular formula C2HBrF2S and a molecular weight of 175.00 g/mol. Its IUPAC name is 2-bromo-2,2-difluoroethanethial.

Molecular Properties

Compound Name2-bromo-2,2-difluoroethanethial
PubChem CID87119482
Molecular FormulaC2HBrF2S
Molecular Weight175.00 g/mol
Exact Mass173.90
IUPAC Name2-bromo-2,2-difluoroethanethial
SMILESFC(F)(Br)C=S
InChIInChI=1S/C2HBrF2S/c3-2(4,5)1-6/h1H
InChIKeyYEJUHMJFGYJOQV-UHFFFAOYSA-N
XLogP1.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoroethanethial?
The IUPAC name of 2-bromo-2,2-difluoroethanethial (CID 87119482) is 2-bromo-2,2-difluoroethanethial.
What is the SMILES notation for 2-bromo-2,2-difluoroethanethial?
The canonical SMILES for 2-bromo-2,2-difluoroethanethial is FC(F)(Br)C=S.
What is the InChIKey of 2-bromo-2,2-difluoroethanethial?
The InChIKey is YEJUHMJFGYJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HBrF2S/c3-2(4,5)1-6/h1H.
What are the key properties of 2-bromo-2,2-difluoroethanethial?
2-bromo-2,2-difluoroethanethial has a molecular weight of 175.00 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoroethanethial is sourced from PubChem (CID 87119482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).