3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine

C10H20FNO2S — CID 105499495

IUPAC3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine
SMILESCNCCC(C)(F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H20FNO2S/c1-10(11,5-6-12-2)9-4-3-7-15(13,14)8-9/h9,12H,3-8H2,1-2H3
InChIKeyZUDAUBBGTIXWPO-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.15
Rot. Bonds4

About 3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine

3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine (PubChem CID 105499495) has the molecular formula C10H20FNO2S and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine
PubChem CID105499495
Molecular FormulaC10H20FNO2S
Molecular Weight237.34 g/mol
Exact Mass237.12
IUPAC Name3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine
SMILESCNCCC(C)(F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H20FNO2S/c1-10(11,5-6-12-2)9-4-3-7-15(13,14)8-9/h9,12H,3-8H2,1-2H3
InChIKeyZUDAUBBGTIXWPO-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.15
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-3-yl)-3-fluoro-N-methylbutan-1-amine?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine (CID 105499495) is 3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine is CNCCC(C)(F)C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine?
The InChIKey is ZUDAUBBGTIXWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FNO2S/c1-10(11,5-6-12-2)9-4-3-7-15(13,14)8-9/h9,12H,3-8H2,1-2H3.
What are the key properties of 3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine?
3-(1,1-dioxothian-3-yl)-3-fluoro-N-methylbutan-1-amine has a molecular weight of 237.34 g/mol, XLogP of 1.15, 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-3-yl)-3-fluoro-N-methylbutan-1-amine is sourced from PubChem (CID 105499495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).