(4-fluoro-1,1-dioxothian-3-yl)methanamine

C6H12FNO2S — CID 84768422

IUPAC(4-fluoro-1,1-dioxothian-3-yl)methanamine
SMILESNCC1CS(=O)(=O)CCC1F
InChIInChI=1S/C6H12FNO2S/c7-6-1-2-11(9,10)4-5(6)3-8/h5-6H,1-4,8H2
InChIKeyKCVLXTOBFYZGTL-UHFFFAOYSA-N
MW181.23 g/mol
LogP-0.28
Rot. Bonds1

About (4-fluoro-1,1-dioxothian-3-yl)methanamine

(4-fluoro-1,1-dioxothian-3-yl)methanamine (PubChem CID 84768422) has the molecular formula C6H12FNO2S and a molecular weight of 181.23 g/mol. Its IUPAC name is (4-fluoro-1,1-dioxothian-3-yl)methanamine.

Molecular Properties

Compound Name(4-fluoro-1,1-dioxothian-3-yl)methanamine
PubChem CID84768422
Molecular FormulaC6H12FNO2S
Molecular Weight181.23 g/mol
Exact Mass181.06
IUPAC Name(4-fluoro-1,1-dioxothian-3-yl)methanamine
SMILESNCC1CS(=O)(=O)CCC1F
InChIInChI=1S/C6H12FNO2S/c7-6-1-2-11(9,10)4-5(6)3-8/h5-6H,1-4,8H2
InChIKeyKCVLXTOBFYZGTL-UHFFFAOYSA-N
XLogP-0.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

1-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)methanamine hydrochloride
CID 47000751
4-(Aminomethyl)-1lambda~6~-thiane-1,1-dione
CID 47000752
3-(Aminomethyl)-1lambda6-thiane-1,1-dione hydrochloride
CID 84669194
3-(Aminomethyl)-1lambda6-thiane-1,1-dione
CID 60796760
(3-Fluoro-1,1-dioxothian-3-yl)methanamine
CID 84022422
(4-Fluoro-1,1-dioxothian-4-yl)methanamine
CID 84022423
2-(4-Fluoro-1,1-dioxothian-4-yl)ethanamine
CID 84666245
3-(Fluoromethylsulfonylmethyl)piperidine
CID 84720545
(3-Fluoro-1,1-dioxothian-4-yl)methanamine
CID 84768421
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

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1,1-dioxothian-3-yl)methanamine?
The IUPAC name of (4-fluoro-1,1-dioxothian-3-yl)methanamine (CID 84768422) is (4-fluoro-1,1-dioxothian-3-yl)methanamine.
What is the SMILES notation for (4-fluoro-1,1-dioxothian-3-yl)methanamine?
The canonical SMILES for (4-fluoro-1,1-dioxothian-3-yl)methanamine is NCC1CS(=O)(=O)CCC1F.
What is the InChIKey of (4-fluoro-1,1-dioxothian-3-yl)methanamine?
The InChIKey is KCVLXTOBFYZGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO2S/c7-6-1-2-11(9,10)4-5(6)3-8/h5-6H,1-4,8H2.
What are the key properties of (4-fluoro-1,1-dioxothian-3-yl)methanamine?
(4-fluoro-1,1-dioxothian-3-yl)methanamine has a molecular weight of 181.23 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1,1-dioxothian-3-yl)methanamine is sourced from PubChem (CID 84768422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).