tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium

C15H22FNO2S — CID 175200014

IUPACtert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium
SMILESC=CCc1cc(F)cc([C@@H](C)N[S+]([O-])C(C)(C)C)c1O
InChIInChI=1S/C15H22FNO2S/c1-6-7-11-8-12(16)9-13(14(11)18)10(2)17-20(19)15(3,4)5/h6,8-10,17-18H,1,7H2,2-5H3/t10-,20?/m1/s1
InChIKeyDDLJHYFPZUVSDL-LZGFGWTLSA-N
MW299.41 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium (PubChem CID 175200014) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium
PubChem CID175200014
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Nametert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium
SMILESC=CCc1cc(F)cc([C@@H](C)N[S+]([O-])C(C)(C)C)c1O
InChIInChI=1S/C15H22FNO2S/c1-6-7-11-8-12(16)9-13(14(11)18)10(2)17-20(19)15(3,4)5/h6,8-10,17-18H,1,7H2,2-5H3/t10-,20?/m1/s1
InChIKeyDDLJHYFPZUVSDL-LZGFGWTLSA-N
XLogP3.37
TPSA55.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-Aminoethyl)phenol
CID 241456
2-(Aminomethyl)-4,6-dipropylphenol--hydrogen chloride (1/1)
CID 40059
(R)-2-(1-Aminoethyl)phenol
CID 11105425
2-(1-Aminoethyl)phenol hydrochloride
CID 19748524
2-(Aminomethyl)-4-butylphenol;hydrochloride
CID 21430764
2-(Aminomethyl)-4-propylphenol;hydrochloride
CID 21430768
2-(Aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride
CID 45259694
2-(Aminomethyl)-4-butyl-6-methylphenol;hydrochloride
CID 45259760
2-((1R)-1-Aminoethyl)-4-fluorophenol HCl
CID 135204964
2-[(1S)-1-Aminopropyl]phenol
CID 30046311
2-(Aminomethyl)-4-ethylphenol
CID 12652097
(R)-N-[(5-fluoro-2-hydroxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 15942279

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium (CID 175200014) is tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium is C=CCc1cc(F)cc([C@@H](C)N[S+]([O-])C(C)(C)C)c1O.
What is the InChIKey of tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium?
The InChIKey is DDLJHYFPZUVSDL-LZGFGWTLSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-6-7-11-8-12(16)9-13(14(11)18)10(2)17-20(19)15(3,4)5/h6,8-10,17-18H,1,7H2,2-5H3/t10-,20?/m1/s1.
What are the key properties of tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium has a molecular weight of 299.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175200014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).