3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine

C9H18FNO2S — CID 115034071

IUPAC3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine
SMILESNCCC(CF)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18FNO2S/c10-7-9(1-4-11)8-2-5-14(12,13)6-3-8/h8-9H,1-7,11H2
InChIKeyZSEDIBAOIUBROW-UHFFFAOYSA-N
MW223.31 g/mol
LogP0.75
Rot. Bonds4

About 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine

3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine (PubChem CID 115034071) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine
PubChem CID115034071
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine
SMILESNCCC(CF)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18FNO2S/c10-7-9(1-4-11)8-2-5-14(12,13)6-3-8/h8-9H,1-7,11H2
InChIKeyZSEDIBAOIUBROW-UHFFFAOYSA-N
XLogP0.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine (CID 115034071) is 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine is NCCC(CF)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine?
The InChIKey is ZSEDIBAOIUBROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2S/c10-7-9(1-4-11)8-2-5-14(12,13)6-3-8/h8-9H,1-7,11H2.
What are the key properties of 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine?
3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine has a molecular weight of 223.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-4-fluorobutan-1-amine is sourced from PubChem (CID 115034071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).