3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide

C7H10FNO3S — CID 105460014

IUPAC3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide
SMILESCC(C)(F)C1(N=C=O)CS(=O)(=O)C1
InChIInChI=1S/C7H10FNO3S/c1-6(2,8)7(9-5-10)3-13(11,12)4-7/h3-4H2,1-2H3
InChIKeyAMEQEZDEGIIMEK-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.24
Rot. Bonds2

About 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide

3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide (PubChem CID 105460014) has the molecular formula C7H10FNO3S and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide
PubChem CID105460014
Molecular FormulaC7H10FNO3S
Molecular Weight207.23 g/mol
Exact Mass207.04
IUPAC Name3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide
SMILESCC(C)(F)C1(N=C=O)CS(=O)(=O)C1
InChIInChI=1S/C7H10FNO3S/c1-6(2,8)7(9-5-10)3-13(11,12)4-7/h3-4H2,1-2H3
InChIKeyAMEQEZDEGIIMEK-UHFFFAOYSA-N
XLogP0.24
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.24
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-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide?
The IUPAC name of 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide (CID 105460014) is 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide is CC(C)(F)C1(N=C=O)CS(=O)(=O)C1.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide?
The InChIKey is AMEQEZDEGIIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO3S/c1-6(2,8)7(9-5-10)3-13(11,12)4-7/h3-4H2,1-2H3.
What are the key properties of 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide?
3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide has a molecular weight of 207.23 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide is sourced from PubChem (CID 105460014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).