2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione

C15H12BrCl2FN2O2S — CID 162264897

IUPAC2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione
SMILESCCc1cc(Cl)cc(N)c1O.Fc1c(Cl)cc2[nH]c(=S)oc2c1Br
InChIInChI=1S/C8H10ClNO.C7H2BrClFNOS/c1-2-5-3-6(9)4-7(10)8(5)11;8-4-5(10)2(9)1-3-6(4)12-7(13)11-3/h3-4,11H,2,10H2,1H3;1H,(H,11,13)
InChIKeyZZTPRBOTNBONRH-UHFFFAOYSA-N
MW454.15 g/mol
LogP6.24
Rot. Bonds1

About 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione

2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione (PubChem CID 162264897) has the molecular formula C15H12BrCl2FN2O2S and a molecular weight of 454.15 g/mol. Its IUPAC name is 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione
PubChem CID162264897
Molecular FormulaC15H12BrCl2FN2O2S
Molecular Weight454.15 g/mol
Exact Mass451.92
IUPAC Name2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione
SMILESCCc1cc(Cl)cc(N)c1O.Fc1c(Cl)cc2[nH]c(=S)oc2c1Br
InChIInChI=1S/C8H10ClNO.C7H2BrClFNOS/c1-2-5-3-6(9)4-7(10)8(5)11;8-4-5(10)2(9)1-3-6(4)12-7(13)11-3/h3-4,11H,2,10H2,1H3;1H,(H,11,13)
InChIKeyZZTPRBOTNBONRH-UHFFFAOYSA-N
XLogP6.24
TPSA75.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.15
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione (CID 162264897) is 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione is CCc1cc(Cl)cc(N)c1O.Fc1c(Cl)cc2[nH]c(=S)oc2c1Br.
What is the InChIKey of 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione?
The InChIKey is ZZTPRBOTNBONRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO.C7H2BrClFNOS/c1-2-5-3-6(9)4-7(10)8(5)11;8-4-5(10)2(9)1-3-6(4)12-7(13)11-3/h3-4,11H,2,10H2,1H3;1H,(H,11,13).
What are the key properties of 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione?
2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione has a molecular weight of 454.15 g/mol, XLogP of 6.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-ethylphenol;7-bromo-5-chloro-6-fluoro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 162264897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).