N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine

C11H22FNO2S — CID 100643975

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
SMILESCN(CCCCCF)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H22FNO2S/c1-13(7-4-2-3-6-12)9-11-5-8-16(14,15)10-11/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyLXBNTXSYHJIFMI-NSHDSACASA-N
MW251.37 g/mol
LogP1.49
Rot. Bonds7

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine (PubChem CID 100643975) has the molecular formula C11H22FNO2S and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
PubChem CID100643975
Molecular FormulaC11H22FNO2S
Molecular Weight251.37 g/mol
Exact Mass251.14
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
SMILESCN(CCCCCF)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H22FNO2S/c1-13(7-4-2-3-6-12)9-11-5-8-16(14,15)10-11/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyLXBNTXSYHJIFMI-NSHDSACASA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Fluoro-2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine
CID 58778967
8-(Fluoromethyl)-2-propan-2-yl-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 168104689
Sulfolanyltetramethylammonium iodide
CID 129785297
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
CID 100643986
N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-N-methylpentan-1-amine
CID 121521793
3-[2-(4,4-Difluoroazepan-1-yl)ethyl]thiolane 1,1-dioxide
CID 137956315
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine
CID 157417918
4-(3-Fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium
CID 158715572
(3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
CID 167800086
(1,1-Dioxidotetrahydro-3-thienyl)ethyl(2-methylpentyl)amine
CID 45932972
5-(1-Piperidyl)pentyl isopentyl sulfone
CID 18965255
3-(1-Piperidyl)propyl isopentyl sulfone
CID 18965292

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine (CID 100643975) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine is CN(CCCCCF)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine?
The InChIKey is LXBNTXSYHJIFMI-NSHDSACASA-N. The full InChI is InChI=1S/C11H22FNO2S/c1-13(7-4-2-3-6-12)9-11-5-8-16(14,15)10-11/h11H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine has a molecular weight of 251.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine is sourced from PubChem (CID 100643975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).