3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine

C10H20FNO2S — CID 105499496

IUPAC3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine
SMILESCNCCC(C)(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20FNO2S/c1-10(11,5-6-12-2)9-3-7-15(13,14)8-4-9/h9,12H,3-8H2,1-2H3
InChIKeyWFEXXHWLVNOYSV-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.15
Rot. Bonds4

About 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine

3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine (PubChem CID 105499496) has the molecular formula C10H20FNO2S and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine
PubChem CID105499496
Molecular FormulaC10H20FNO2S
Molecular Weight237.34 g/mol
Exact Mass237.12
IUPAC Name3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine
SMILESCNCCC(C)(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20FNO2S/c1-10(11,5-6-12-2)9-3-7-15(13,14)8-4-9/h9,12H,3-8H2,1-2H3
InChIKeyWFEXXHWLVNOYSV-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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Related Compounds

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4-(4-fluoro-4-methylcyclohexyl)sulfonyl-N-methylbutan-1-amine
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CID 71306011
4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.5]decane-1,1-dione
CID 71306082
4-[1-(2-Fluoroethylsulfonyl)ethyl]piperidine
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3-[2-(Fluoromethylsulfonyl)ethyl]piperidine
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4-[2-(Fluoromethylsulfonyl)ethyl]piperidine
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[1,1-Dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine (CID 105499496) is 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine is CNCCC(C)(F)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine?
The InChIKey is WFEXXHWLVNOYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FNO2S/c1-10(11,5-6-12-2)9-3-7-15(13,14)8-4-9/h9,12H,3-8H2,1-2H3.
What are the key properties of 3-(1,1-dioxothian-4-yl)-3-fluoro-N-methylbutan-1-amine?
3-(1,1-dioxothian-4-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-4-yl)-3-fluoro-N-methylbutan-1-amine is sourced from PubChem (CID 105499496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).