3-(2-fluoroethyl)-1,1-dioxothian-4-amine

C7H14FNO2S — CID 115020249

IUPAC3-(2-fluoroethyl)-1,1-dioxothian-4-amine
SMILESNC1CCS(=O)(=O)CC1CCF
InChIInChI=1S/C7H14FNO2S/c8-3-1-6-5-12(10,11)4-2-7(6)9/h6-7H,1-5,9H2
InChIKeyYPFBFAIVGSIACP-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.11
Rot. Bonds2

About 3-(2-fluoroethyl)-1,1-dioxothian-4-amine

3-(2-fluoroethyl)-1,1-dioxothian-4-amine (PubChem CID 115020249) has the molecular formula C7H14FNO2S and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name3-(2-fluoroethyl)-1,1-dioxothian-4-amine
PubChem CID115020249
Molecular FormulaC7H14FNO2S
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name3-(2-fluoroethyl)-1,1-dioxothian-4-amine
SMILESNC1CCS(=O)(=O)CC1CCF
InChIInChI=1S/C7H14FNO2S/c8-3-1-6-5-12(10,11)4-2-7(6)9/h6-7H,1-5,9H2
InChIKeyYPFBFAIVGSIACP-UHFFFAOYSA-N
XLogP0.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-3-propylthian-4-amine
CID 83484055
[4-(2-fluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
CID 115020252
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417
(3S,4S)-3-iodo-1,1-dioxothian-4-amine
CID 89493495
3-(3-fluoro-1,1-dioxothian-4-yl)propan-1-amine
CID 105463177
(4-ethyl-1,1-dioxothian-3-yl)methanamine
CID 84772118
(3R)-1,1-dioxothiolan-3-amine;hydrochloride
CID 67041261
1,1-dioxothiolan-3-amine;hydrochloride
CID 2795201
trans-(1S,4S)-2-(2-fluoroethyl)cyclohexane-1,4-diamine
CID 167427252
3,4-diethylthiane 1,1-dioxide
CID 89014095
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
N-(3-fluoropropyl)-1,1-dioxothiolan-3-amine
CID 81105550

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethyl)-1,1-dioxothian-4-amine?
The IUPAC name of 3-(2-fluoroethyl)-1,1-dioxothian-4-amine (CID 115020249) is 3-(2-fluoroethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for 3-(2-fluoroethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for 3-(2-fluoroethyl)-1,1-dioxothian-4-amine is NC1CCS(=O)(=O)CC1CCF.
What is the InChIKey of 3-(2-fluoroethyl)-1,1-dioxothian-4-amine?
The InChIKey is YPFBFAIVGSIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2S/c8-3-1-6-5-12(10,11)4-2-7(6)9/h6-7H,1-5,9H2.
What are the key properties of 3-(2-fluoroethyl)-1,1-dioxothian-4-amine?
3-(2-fluoroethyl)-1,1-dioxothian-4-amine has a molecular weight of 195.26 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 115020249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).