2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide

C7H13FN2O2S — CID 115025790

IUPAC2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide
SMILES[H]/N=C(\N)C(F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H13FN2O2S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h5-6H,1-4H2,(H3,9,10)
InChIKeyCTWGPFKSCRGOKE-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.09
Rot. Bonds2

About 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide

2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide (PubChem CID 115025790) has the molecular formula C7H13FN2O2S and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide
PubChem CID115025790
Molecular FormulaC7H13FN2O2S
Molecular Weight208.26 g/mol
Exact Mass208.07
IUPAC Name2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide
SMILES[H]/N=C(\N)C(F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H13FN2O2S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h5-6H,1-4H2,(H3,9,10)
InChIKeyCTWGPFKSCRGOKE-UHFFFAOYSA-N
XLogP0.09
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-2-(thian-3-yl)ethanimidamide
CID 115014758
1-(1,1-dioxothian-3-yl)ethanamine
CID 66436765
1,1-dioxothiolane-3-carboximidamide
CID 61057340
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
2-(1,1-dioxothiolan-3-yl)propanediamide
CID 3152336
2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543
1-(1,1-dioxothian-3-yl)-N,2-dimethylpropan-1-amine
CID 79299591
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
CID 64537074
[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol
CID 115050236
[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine
CID 115049800
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 115336614

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide (CID 115025790) is 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide is [H]/N=C(\N)C(F)C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide?
The InChIKey is CTWGPFKSCRGOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2O2S/c8-6(7(9)10)5-2-1-3-13(11,12)4-5/h5-6H,1-4H2,(H3,9,10).
What are the key properties of 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide?
2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide has a molecular weight of 208.26 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide is sourced from PubChem (CID 115025790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).