(1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine

C16H24FNO2S — CID 175727682

IUPAC(1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine
SMILESC[C@H](NSC(C)(C)C)c1cc(O[C@H]2CCOC2)ccc1F
InChIInChI=1S/C16H24FNO2S/c1-11(18-21-16(2,3)4)14-9-12(5-6-15(14)17)20-13-7-8-19-10-13/h5-6,9,11,13,18H,7-8,10H2,1-4H3/t11-,13-/m0/s1
InChIKeyZARNKOCYZKXAAH-AAEUAGOBSA-N
MW313.44 g/mol
LogP4.09
Rot. Bonds5

About (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine

(1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine (PubChem CID 175727682) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine
PubChem CID175727682
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC Name(1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine
SMILESC[C@H](NSC(C)(C)C)c1cc(O[C@H]2CCOC2)ccc1F
InChIInChI=1S/C16H24FNO2S/c1-11(18-21-16(2,3)4)14-9-12(5-6-15(14)17)20-13-7-8-19-10-13/h5-6,9,11,13,18H,7-8,10H2,1-4H3/t11-,13-/m0/s1
InChIKeyZARNKOCYZKXAAH-AAEUAGOBSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 169081097
(3R)-3-(4-fluoro-3-methylphenoxy)oxolane
CID 170235553
3-(4-fluoro-3-methylphenoxy)oxane
CID 107137923
3-(3-bromo-4-fluorophenoxy)oxane
CID 107134793
(3S)-3-(4-propan-2-ylphenoxy)oxolane
CID 59112216
(3R)-3-(4-bromo-3-methylphenoxy)oxolane
CID 138986690
2-fluoro-4-(oxolan-3-yloxy)benzaldehyde
CID 142441431
1-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 63556776
(R)-N-[(1S,2S)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide
CID 163210701
1-[4-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556855
(1S)-1-[4-(oxolan-3-yloxy)phenyl]ethanamine;hydrochloride
CID 175741673
3-(4-fluoro-2-propan-2-ylphenoxy)oxolane
CID 164786398

Frequently Asked Questions

What is the IUPAC name of (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine?
The IUPAC name of (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine (CID 175727682) is (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine.
What is the SMILES notation for (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine?
The canonical SMILES for (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine is C[C@H](NSC(C)(C)C)c1cc(O[C@H]2CCOC2)ccc1F.
What is the InChIKey of (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine?
The InChIKey is ZARNKOCYZKXAAH-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-11(18-21-16(2,3)4)14-9-12(5-6-15(14)17)20-13-7-8-19-10-13/h5-6,9,11,13,18H,7-8,10H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine?
(1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine has a molecular weight of 313.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-tert-butylsulfanyl-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine is sourced from PubChem (CID 175727682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).