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

C6H7F2NO3S — CID 105464722

IUPAC3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide
SMILESCC(F)(F)C1(N=C=O)CS(=O)(=O)C1
InChIInChI=1S/C6H7F2NO3S/c1-5(7,8)6(9-4-10)2-13(11,12)3-6/h2-3H2,1H3
InChIKeyVJWBDNQLZXKHJD-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.14
Rot. Bonds2

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

3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide (PubChem CID 105464722) has the molecular formula C6H7F2NO3S and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide
PubChem CID105464722
Molecular FormulaC6H7F2NO3S
Molecular Weight211.19 g/mol
Exact Mass211.01
IUPAC Name3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide
SMILESCC(F)(F)C1(N=C=O)CS(=O)(=O)C1
InChIInChI=1S/C6H7F2NO3S/c1-5(7,8)6(9-4-10)2-13(11,12)3-6/h2-3H2,1H3
InChIKeyVJWBDNQLZXKHJD-UHFFFAOYSA-N
XLogP0.14
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.14
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-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide?
The IUPAC name of 3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide (CID 105464722) is 3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide?
The canonical SMILES for 3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide is CC(F)(F)C1(N=C=O)CS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide?
The InChIKey is VJWBDNQLZXKHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2NO3S/c1-5(7,8)6(9-4-10)2-13(11,12)3-6/h2-3H2,1H3.
What are the key properties of 3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide?
3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide has a molecular weight of 211.19 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide is sourced from PubChem (CID 105464722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).