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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Related Compounds

(3S)-N-(3-tert-butylcyclobutyl)-1,1-dioxothiolan-3-amine
CID 164634032
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62987551
4-(Difluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71305913
4-(Difluoromethyl)-1lambda6-thia-8-azaspiro[4.5]decane 1,1-dioxide
CID 71306011
4-(Fluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71306023
4-(Difluoromethyl)-1lambda6-thia-7-azaspiro[4.4]nonane 1,1-dioxide
CID 71306075
4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.5]decane-1,1-dione
CID 71306082
4-(Fluoromethyl)-1lambda6-thia-7-azaspiro[4.4]nonane 1,1-dioxide
CID 71306124
8-(Fluoromethyl)-5-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 71306167
N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine
CID 81105893
(4S,5S)-4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.6]undecane-1,1-dione
CID 97112194
(4S,5R)-4-(difluoromethyl)-1lambda6-thia-7-azaspiro[4.4]nonane 1,1-dioxide
CID 97112262

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).