[(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane

C15H22F2N2OS — CID 143968475

IUPAC[(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane
SMILESC=N[C@@]1(c2cc(N)ccc2F)COCCC1CSF.CC
InChIInChI=1S/C13H16F2N2OS.C2H6/c1-17-13(8-18-5-4-9(13)7-19-15)11-6-10(16)2-3-12(11)14;1-2/h2-3,6,9H,1,4-5,7-8,16H2;1-2H3/t9?,13-;/m0./s1
InChIKeyNMPGLOCTRAGEOY-LGYSWELRSA-N
MW316.42 g/mol
LogP3.98
Rot. Bonds4

About [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane

[(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane (PubChem CID 143968475) has the molecular formula C15H22F2N2OS and a molecular weight of 316.42 g/mol. Its IUPAC name is [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane.

Molecular Properties

Compound Name[(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane
PubChem CID143968475
Molecular FormulaC15H22F2N2OS
Molecular Weight316.42 g/mol
Exact Mass316.14
IUPAC Name[(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane
SMILESC=N[C@@]1(c2cc(N)ccc2F)COCCC1CSF.CC
InChIInChI=1S/C13H16F2N2OS.C2H6/c1-17-13(8-18-5-4-9(13)7-19-15)11-6-10(16)2-3-12(11)14;1-2/h2-3,6,9H,1,4-5,7-8,16H2;1-2H3/t9?,13-;/m0./s1
InChIKeyNMPGLOCTRAGEOY-LGYSWELRSA-N
XLogP3.98
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(oxan-4-ylmethyl)aniline
CID 123894666
4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline
CID 14708881
3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123393712
5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 67608212
2-fluoro-1-N-(oxolan-3-yl)benzene-1,4-diamine
CID 80716587
3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane
CID 169266565
(5R)-5-(5-amino-2-fluorophenyl)-5-methylmorpholine-3-thione;hydrochloride
CID 86667993
tert-butyl N-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107796628
(5R)-5-(5-amino-2-fluorophenyl)-2-ethyl-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 89095033
5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 67979131
(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one
CID 126591367

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane?
The IUPAC name of [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane (CID 143968475) is [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane.
What is the SMILES notation for [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane?
The canonical SMILES for [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane is C=N[C@@]1(c2cc(N)ccc2F)COCCC1CSF.CC.
What is the InChIKey of [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane?
The InChIKey is NMPGLOCTRAGEOY-LGYSWELRSA-N. The full InChI is InChI=1S/C13H16F2N2OS.C2H6/c1-17-13(8-18-5-4-9(13)7-19-15)11-6-10(16)2-3-12(11)14;1-2/h2-3,6,9H,1,4-5,7-8,16H2;1-2H3/t9?,13-;/m0./s1.
What are the key properties of [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane?
[(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane has a molecular weight of 316.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-amino-2-fluorophenyl)-3-(methylideneamino)oxan-4-yl]methyl thiohypofluorite;ethane is sourced from PubChem (CID 143968475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).