S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol

C16H25Cl2FN2OS — CID 156723253

IUPACS-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol
SMILESCC(C)(C)SN.Oc1cc(Cl)c(Cl)c(F)c1CC1CCNCC1
InChIInChI=1S/C12H14Cl2FNO.C4H11NS/c13-9-6-10(17)8(12(15)11(9)14)5-7-1-3-16-4-2-7;1-4(2,3)6-5/h6-7,16-17H,1-5H2;5H2,1-3H3
InChIKeyVPEMFFOKGKYYKB-UHFFFAOYSA-N
MW383.36 g/mol
LogP4.77
Rot. Bonds2

About S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol

S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol (PubChem CID 156723253) has the molecular formula C16H25Cl2FN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol.

Molecular Properties

Compound NameS-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol
PubChem CID156723253
Molecular FormulaC16H25Cl2FN2OS
Molecular Weight383.36 g/mol
Exact Mass382.10
IUPAC NameS-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol
SMILESCC(C)(C)SN.Oc1cc(Cl)c(Cl)c(F)c1CC1CCNCC1
InChIInChI=1S/C12H14Cl2FNO.C4H11NS/c13-9-6-10(17)8(12(15)11(9)14)5-7-1-3-16-4-2-7;1-4(2,3)6-5/h6-7,16-17H,1-5H2;5H2,1-3H3
InChIKeyVPEMFFOKGKYYKB-UHFFFAOYSA-N
XLogP4.77
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol?
The IUPAC name of S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol (CID 156723253) is S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol.
What is the SMILES notation for S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol?
The canonical SMILES for S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol is CC(C)(C)SN.Oc1cc(Cl)c(Cl)c(F)c1CC1CCNCC1.
What is the InChIKey of S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol?
The InChIKey is VPEMFFOKGKYYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO.C4H11NS/c13-9-6-10(17)8(12(15)11(9)14)5-7-1-3-16-4-2-7;1-4(2,3)6-5/h6-7,16-17H,1-5H2;5H2,1-3H3.
What are the key properties of S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol?
S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol has a molecular weight of 383.36 g/mol, XLogP of 4.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol is sourced from PubChem (CID 156723253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).