3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide

C5H5F2NO3S — CID 105450414

IUPAC3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide
SMILESO=C=NC1(C(F)F)CS(=O)(=O)C1
InChIInChI=1S/C5H5F2NO3S/c6-4(7)5(8-3-9)1-12(10,11)2-5/h4H,1-2H2
InChIKeyZGMCKHDYDZTYKV-UHFFFAOYSA-N
MW197.16 g/mol
LogP-0.25
Rot. Bonds2

About 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide

3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide (PubChem CID 105450414) has the molecular formula C5H5F2NO3S and a molecular weight of 197.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide.

Molecular Properties

Compound Name3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide
PubChem CID105450414
Molecular FormulaC5H5F2NO3S
Molecular Weight197.16 g/mol
Exact Mass197.00
IUPAC Name3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide
SMILESO=C=NC1(C(F)F)CS(=O)(=O)C1
InChIInChI=1S/C5H5F2NO3S/c6-4(7)5(8-3-9)1-12(10,11)2-5/h4H,1-2H2
InChIKeyZGMCKHDYDZTYKV-UHFFFAOYSA-N
XLogP-0.25
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 5-0.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide?
The IUPAC name of 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide (CID 105450414) is 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide.
What is the SMILES notation for 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide?
The canonical SMILES for 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide is O=C=NC1(C(F)F)CS(=O)(=O)C1.
What is the InChIKey of 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide?
The InChIKey is ZGMCKHDYDZTYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NO3S/c6-4(7)5(8-3-9)1-12(10,11)2-5/h4H,1-2H2.
What are the key properties of 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide?
3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide has a molecular weight of 197.16 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3-isocyanatothietane 1,1-dioxide is sourced from PubChem (CID 105450414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).