3-(1-fluoroethyl)-3-isocyanatothietane

C6H8FNOS — CID 105431601

IUPAC3-(1-fluoroethyl)-3-isocyanatothietane
SMILESCC(F)C1(N=C=O)CSC1
InChIInChI=1S/C6H8FNOS/c1-5(7)6(8-4-9)2-10-3-6/h5H,2-3H2,1H3
InChIKeyGTXDDSYHCSGDOO-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.17
Rot. Bonds2

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

3-(1-fluoroethyl)-3-isocyanatothietane (PubChem CID 105431601) has the molecular formula C6H8FNOS and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-3-isocyanatothietane.

Molecular Properties

Compound Name3-(1-fluoroethyl)-3-isocyanatothietane
PubChem CID105431601
Molecular FormulaC6H8FNOS
Molecular Weight161.20 g/mol
Exact Mass161.03
IUPAC Name3-(1-fluoroethyl)-3-isocyanatothietane
SMILESCC(F)C1(N=C=O)CSC1
InChIInChI=1S/C6H8FNOS/c1-5(7)6(8-4-9)2-10-3-6/h5H,2-3H2,1H3
InChIKeyGTXDDSYHCSGDOO-UHFFFAOYSA-N
XLogP1.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.17
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-fluoroethyl)-3-isocyanatothietane?
The IUPAC name of 3-(1-fluoroethyl)-3-isocyanatothietane (CID 105431601) is 3-(1-fluoroethyl)-3-isocyanatothietane.
What is the SMILES notation for 3-(1-fluoroethyl)-3-isocyanatothietane?
The canonical SMILES for 3-(1-fluoroethyl)-3-isocyanatothietane is CC(F)C1(N=C=O)CSC1.
What is the InChIKey of 3-(1-fluoroethyl)-3-isocyanatothietane?
The InChIKey is GTXDDSYHCSGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNOS/c1-5(7)6(8-4-9)2-10-3-6/h5H,2-3H2,1H3.
What are the key properties of 3-(1-fluoroethyl)-3-isocyanatothietane?
3-(1-fluoroethyl)-3-isocyanatothietane has a molecular weight of 161.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-3-isocyanatothietane is sourced from PubChem (CID 105431601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).