3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine

C9H18FNO2S — CID 105480913

IUPAC3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine
SMILESCC(F)(CCN)C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H18FNO2S/c1-9(10,4-5-11)8-3-2-6-14(12,13)7-8/h8H,2-7,11H2,1H3
InChIKeyNPQQSWTXLQHOLA-UHFFFAOYSA-N
MW223.31 g/mol
LogP0.89
Rot. Bonds3

About 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine

3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine (PubChem CID 105480913) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine
PubChem CID105480913
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine
SMILESCC(F)(CCN)C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H18FNO2S/c1-9(10,4-5-11)8-3-2-6-14(12,13)7-8/h8H,2-7,11H2,1H3
InChIKeyNPQQSWTXLQHOLA-UHFFFAOYSA-N
XLogP0.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 132327778
(4-Methanesulfonylcyclohexyl)methanamine
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CID 64697037
[3-(Fluoromethylsulfonyl)cyclohexyl]methanamine
CID 84722921
[4-(Fluoromethylsulfonyl)cyclohexyl]methanamine
CID 84722922
(4-Fluoro-1,1-dioxothian-3-yl)methanamine
CID 84768422
2-(3-Fluoro-1,1-dioxothian-4-yl)ethanamine
CID 84773581
2-(4-Fluoro-1,1-dioxothian-3-yl)ethanamine
CID 84773582
2-(5-Fluoro-1,1-dioxothiepan-4-yl)ethanamine
CID 84780768
2-(4,4-Difluoro-1,1-dioxothian-3-yl)ethanamine
CID 84782748
[1,1-Dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine
CID 84802849
[1,1-Dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine
CID 84802850

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine (CID 105480913) is 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine is CC(F)(CCN)C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine?
The InChIKey is NPQQSWTXLQHOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2S/c1-9(10,4-5-11)8-3-2-6-14(12,13)7-8/h8H,2-7,11H2,1H3.
What are the key properties of 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine?
3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine has a molecular weight of 223.31 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-3-yl)-3-fluorobutan-1-amine is sourced from PubChem (CID 105480913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).