3-(1,1-difluoroethyl)-3-isocyanatothietane

C6H7F2NOS — CID 105437899

IUPAC3-(1,1-difluoroethyl)-3-isocyanatothietane
SMILESCC(F)(F)C1(N=C=O)CSC1
InChIInChI=1S/C6H7F2NOS/c1-5(7,8)6(9-4-10)2-11-3-6/h2-3H2,1H3
InChIKeyBCTCWGSANNFMOH-UHFFFAOYSA-N
MW179.19 g/mol
LogP1.46
Rot. Bonds2

About 3-(1,1-difluoroethyl)-3-isocyanatothietane

3-(1,1-difluoroethyl)-3-isocyanatothietane (PubChem CID 105437899) has the molecular formula C6H7F2NOS and a molecular weight of 179.19 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-3-isocyanatothietane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-3-isocyanatothietane
PubChem CID105437899
Molecular FormulaC6H7F2NOS
Molecular Weight179.19 g/mol
Exact Mass179.02
IUPAC Name3-(1,1-difluoroethyl)-3-isocyanatothietane
SMILESCC(F)(F)C1(N=C=O)CSC1
InChIInChI=1S/C6H7F2NOS/c1-5(7,8)6(9-4-10)2-11-3-6/h2-3H2,1H3
InChIKeyBCTCWGSANNFMOH-UHFFFAOYSA-N
XLogP1.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 51.46
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-(1,1-difluoroethyl)-3-isocyanatothietane?
The IUPAC name of 3-(1,1-difluoroethyl)-3-isocyanatothietane (CID 105437899) is 3-(1,1-difluoroethyl)-3-isocyanatothietane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-3-isocyanatothietane?
The canonical SMILES for 3-(1,1-difluoroethyl)-3-isocyanatothietane is CC(F)(F)C1(N=C=O)CSC1.
What is the InChIKey of 3-(1,1-difluoroethyl)-3-isocyanatothietane?
The InChIKey is BCTCWGSANNFMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2NOS/c1-5(7,8)6(9-4-10)2-11-3-6/h2-3H2,1H3.
What are the key properties of 3-(1,1-difluoroethyl)-3-isocyanatothietane?
3-(1,1-difluoroethyl)-3-isocyanatothietane has a molecular weight of 179.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-3-isocyanatothietane is sourced from PubChem (CID 105437899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).