3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine

C6H12FNO2S — CID 105439417

IUPAC3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine
SMILESNCCC(F)C1CS(=O)(=O)C1
InChIInChI=1S/C6H12FNO2S/c7-6(1-2-8)5-3-11(9,10)4-5/h5-6H,1-4,8H2
InChIKeyPIKMYYILUGWRKZ-UHFFFAOYSA-N
MW181.23 g/mol
LogP-0.28
Rot. Bonds3

About 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine

3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine (PubChem CID 105439417) has the molecular formula C6H12FNO2S and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine
PubChem CID105439417
Molecular FormulaC6H12FNO2S
Molecular Weight181.23 g/mol
Exact Mass181.06
IUPAC Name3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine
SMILESNCCC(F)C1CS(=O)(=O)C1
InChIInChI=1S/C6H12FNO2S/c7-6(1-2-8)5-3-11(9,10)4-5/h5-6H,1-4,8H2
InChIKeyPIKMYYILUGWRKZ-UHFFFAOYSA-N
XLogP-0.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Aminoethyl)-1lambda6-thietane-1,1-dione hydrochloride
CID 75525617
6-(Aminomethyl)-2lambda6-thiaspiro[3.3]heptane-2,2-dione hydrochloride
CID 177801831
3-(2-Aminoethyl)thietane 1,1-dioxide
CID 75525618
5-(Fluoromethylsulfonyl)pentan-1-amine
CID 84718786
[3-(Fluoromethylsulfonyl)cyclopentyl]methanamine
CID 84720541
(4-Fluoro-1,1-dioxothian-3-yl)methanamine
CID 84768422
2-(4-Fluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 84768423
2-(3-Fluoro-1,1-dioxothian-4-yl)ethanamine
CID 84773581
2-(4-Fluoro-1,1-dioxothian-3-yl)ethanamine
CID 84773582
(4,4-Difluoro-1,1-dioxothian-3-yl)methanamine
CID 84775227
2-(1,1-Dioxothietan-3-yl)-2-fluoroethanamine
CID 105433384
3-(2-Amino-1-fluoroethyl)-1lambda6-thiolane-1,1-dione
CID 105439418

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine?
The IUPAC name of 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine (CID 105439417) is 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine.
What is the SMILES notation for 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine?
The canonical SMILES for 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine is NCCC(F)C1CS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine?
The InChIKey is PIKMYYILUGWRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO2S/c7-6(1-2-8)5-3-11(9,10)4-5/h5-6H,1-4,8H2.
What are the key properties of 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine?
3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine has a molecular weight of 181.23 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothietan-3-yl)-3-fluoropropan-1-amine is sourced from PubChem (CID 105439417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).