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

C6H8FNO3S — CID 105446745

IUPAC3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide
SMILESCC(F)C1(N=C=O)CS(=O)(=O)C1
InChIInChI=1S/C6H8FNO3S/c1-5(7)6(8-4-9)2-12(10,11)3-6/h5H,2-3H2,1H3
InChIKeySNEASZGHIVONAP-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.15
Rot. Bonds2

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

3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide (PubChem CID 105446745) has the molecular formula C6H8FNO3S and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide
PubChem CID105446745
Molecular FormulaC6H8FNO3S
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Name3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide
SMILESCC(F)C1(N=C=O)CS(=O)(=O)C1
InChIInChI=1S/C6H8FNO3S/c1-5(7)6(8-4-9)2-12(10,11)3-6/h5H,2-3H2,1H3
InChIKeySNEASZGHIVONAP-UHFFFAOYSA-N
XLogP-0.15
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.15
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-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide?
The IUPAC name of 3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide (CID 105446745) is 3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide.
What is the SMILES notation for 3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide?
The canonical SMILES for 3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide is CC(F)C1(N=C=O)CS(=O)(=O)C1.
What is the InChIKey of 3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide?
The InChIKey is SNEASZGHIVONAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO3S/c1-5(7)6(8-4-9)2-12(10,11)3-6/h5H,2-3H2,1H3.
What are the key properties of 3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide?
3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide has a molecular weight of 193.20 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-3-isocyanatothietane 1,1-dioxide is sourced from PubChem (CID 105446745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).