2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine

C9H18FNO2S — CID 105480915

IUPAC2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine
SMILESCNCC(C)(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18FNO2S/c1-9(10,7-11-2)8-3-5-14(12,13)6-4-8/h8,11H,3-7H2,1-2H3
InChIKeyBHWFBXGXMAPUMU-UHFFFAOYSA-N
MW223.31 g/mol
LogP0.76
Rot. Bonds3

About 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine

2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine (PubChem CID 105480915) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine
PubChem CID105480915
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine
SMILESCNCC(C)(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18FNO2S/c1-9(10,7-11-2)8-3-5-14(12,13)6-4-8/h8,11H,3-7H2,1-2H3
InChIKeyBHWFBXGXMAPUMU-UHFFFAOYSA-N
XLogP0.76
TPSA46.17 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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(Methylsulfonyl)ethyl]piperidine
CID 59452715
4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.5]decane-1,1-dione
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4-[1-(2-Fluoroethylsulfonyl)ethyl]piperidine
CID 84020121
3-[2-(Fluoromethylsulfonyl)ethyl]piperidine
CID 84722924
4-[2-(Fluoromethylsulfonyl)ethyl]piperidine
CID 84722925
4-(3-Fluoropiperidin-4-yl)thiane 1,1-dioxide
CID 105426913
4-(3,3-Difluoropiperidin-4-yl)thiane 1,1-dioxide
CID 105426914
2-fluoro-N-methyl-2-(thian-4-yl)propan-1-amine
CID 105445590
4-Fluoro-3-(methylsulfonylmethyl)piperidine
CID 105449119
3-Fluoro-4-(methylsulfonylmethyl)piperidine
CID 105449120
3-Fluoro-5-(methylsulfonylmethyl)piperidine
CID 105449122
9-Fluoro-9-methyl-3lambda6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
CID 105460344

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine (CID 105480915) is 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine is CNCC(C)(F)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine?
The InChIKey is BHWFBXGXMAPUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2S/c1-9(10,7-11-2)8-3-5-14(12,13)6-4-8/h8,11H,3-7H2,1-2H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine?
2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine has a molecular weight of 223.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-2-fluoro-N-methylpropan-1-amine is sourced from PubChem (CID 105480915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).