3-(difluoromethyl)-3-isocyanatothietane

C5H5F2NOS — CID 105432588

IUPAC3-(difluoromethyl)-3-isocyanatothietane
SMILESO=C=NC1(C(F)F)CSC1
InChIInChI=1S/C5H5F2NOS/c6-4(7)5(8-3-9)1-10-2-5/h4H,1-2H2
InChIKeyCMFQSYIFBKYEES-UHFFFAOYSA-N
MW165.16 g/mol
LogP1.07
Rot. Bonds2

About 3-(difluoromethyl)-3-isocyanatothietane

3-(difluoromethyl)-3-isocyanatothietane (PubChem CID 105432588) has the molecular formula C5H5F2NOS and a molecular weight of 165.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-3-isocyanatothietane.

Molecular Properties

Compound Name3-(difluoromethyl)-3-isocyanatothietane
PubChem CID105432588
Molecular FormulaC5H5F2NOS
Molecular Weight165.16 g/mol
Exact Mass165.01
IUPAC Name3-(difluoromethyl)-3-isocyanatothietane
SMILESO=C=NC1(C(F)F)CSC1
InChIInChI=1S/C5H5F2NOS/c6-4(7)5(8-3-9)1-10-2-5/h4H,1-2H2
InChIKeyCMFQSYIFBKYEES-UHFFFAOYSA-N
XLogP1.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.16
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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?
The IUPAC name of 3-(difluoromethyl)-3-isocyanatothietane (CID 105432588) is 3-(difluoromethyl)-3-isocyanatothietane.
What is the SMILES notation for 3-(difluoromethyl)-3-isocyanatothietane?
The canonical SMILES for 3-(difluoromethyl)-3-isocyanatothietane is O=C=NC1(C(F)F)CSC1.
What is the InChIKey of 3-(difluoromethyl)-3-isocyanatothietane?
The InChIKey is CMFQSYIFBKYEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NOS/c6-4(7)5(8-3-9)1-10-2-5/h4H,1-2H2.
What are the key properties of 3-(difluoromethyl)-3-isocyanatothietane?
3-(difluoromethyl)-3-isocyanatothietane has a molecular weight of 165.16 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3-isocyanatothietane is sourced from PubChem (CID 105432588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).