3-(2-fluoropropan-2-yl)-3-isocyanatothietane

C7H10FNOS — CID 105436128

IUPAC3-(2-fluoropropan-2-yl)-3-isocyanatothietane
SMILESCC(C)(F)C1(N=C=O)CSC1
InChIInChI=1S/C7H10FNOS/c1-6(2,8)7(9-5-10)3-11-4-7/h3-4H2,1-2H3
InChIKeyMEJAAKGJURBORL-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.56
Rot. Bonds2

About 3-(2-fluoropropan-2-yl)-3-isocyanatothietane

3-(2-fluoropropan-2-yl)-3-isocyanatothietane (PubChem CID 105436128) has the molecular formula C7H10FNOS and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-3-isocyanatothietane.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-3-isocyanatothietane
PubChem CID105436128
Molecular FormulaC7H10FNOS
Molecular Weight175.23 g/mol
Exact Mass175.05
IUPAC Name3-(2-fluoropropan-2-yl)-3-isocyanatothietane
SMILESCC(C)(F)C1(N=C=O)CSC1
InChIInChI=1S/C7H10FNOS/c1-6(2,8)7(9-5-10)3-11-4-7/h3-4H2,1-2H3
InChIKeyMEJAAKGJURBORL-UHFFFAOYSA-N
XLogP1.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.56
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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Related Compounds

3-(Fluoromethyl)-3-isocyanatothietane
CID 105429029
3-(1-Fluoroethyl)-3-isocyanatothietane
CID 105431601
3-(1,1-Difluoroethyl)-3-isocyanatothietane
CID 105437899
3-(2-Fluoropropan-2-yl)-3-isocyanatothietane 1,1-dioxide
CID 105460014
3-Isocyanato-3-methyl-1-(methylsulfanyl)butane
CID 165881526

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropan-2-yl)-3-isocyanatothietane?
The IUPAC name of 3-(2-fluoropropan-2-yl)-3-isocyanatothietane (CID 105436128) is 3-(2-fluoropropan-2-yl)-3-isocyanatothietane.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-3-isocyanatothietane?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-3-isocyanatothietane is CC(C)(F)C1(N=C=O)CSC1.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-3-isocyanatothietane?
The InChIKey is MEJAAKGJURBORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNOS/c1-6(2,8)7(9-5-10)3-11-4-7/h3-4H2,1-2H3.
What are the key properties of 3-(2-fluoropropan-2-yl)-3-isocyanatothietane?
3-(2-fluoropropan-2-yl)-3-isocyanatothietane has a molecular weight of 175.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-3-isocyanatothietane is sourced from PubChem (CID 105436128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).