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

C9H18FNO2S — CID 105480918

IUPAC3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine
SMILESCNCCC(C)(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18FNO2S/c1-9(10,4-5-11-2)8-3-6-14(12,13)7-8/h8,11H,3-7H2,1-2H3
InChIKeySCLJSRLKDSMBJD-UHFFFAOYSA-N
MW223.31 g/mol
LogP0.76
Rot. Bonds4

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

3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine (PubChem CID 105480918) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine
PubChem CID105480918
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine
SMILESCNCCC(C)(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18FNO2S/c1-9(10,4-5-11-2)8-3-6-14(12,13)7-8/h8,11H,3-7H2,1-2H3
InChIKeySCLJSRLKDSMBJD-UHFFFAOYSA-N
XLogP0.76
TPSA46.17 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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine (CID 105480918) is 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine is CNCCC(C)(F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine?
The InChIKey is SCLJSRLKDSMBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2S/c1-9(10,4-5-11-2)8-3-6-14(12,13)7-8/h8,11H,3-7H2,1-2H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine?
3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine has a molecular weight of 223.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylbutan-1-amine is sourced from PubChem (CID 105480918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).