1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine

C22H38BrNO4S — CID 155745040

IUPAC1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine
SMILESCC(C)C.NS.OC(CCC1OCCCO1)c1cc(Br)ccc1C1CCOCC1
InChIInChI=1S/C18H25BrO4.C4H10.H3NS/c19-14-2-3-15(13-6-10-21-11-7-13)16(12-14)17(20)4-5-18-22-8-1-9-23-18;1-4(2)3;1-2/h2-3,12-13,17-18,20H,1,4-11H2;4H,1-3H3;2H,1H2
InChIKeyHKFNLZAMEGWSKH-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.37
Rot. Bonds5

About 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine

1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine (PubChem CID 155745040) has the molecular formula C22H38BrNO4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine.

Molecular Properties

Compound Name1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine
PubChem CID155745040
Molecular FormulaC22H38BrNO4S
Molecular Weight492.52 g/mol
Exact Mass491.17
IUPAC Name1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine
SMILESCC(C)C.NS.OC(CCC1OCCCO1)c1cc(Br)ccc1C1CCOCC1
InChIInChI=1S/C18H25BrO4.C4H10.H3NS/c19-14-2-3-15(13-6-10-21-11-7-13)16(12-14)17(20)4-5-18-22-8-1-9-23-18;1-4(2)3;1-2/h2-3,12-13,17-18,20H,1,4-11H2;4H,1-3H3;2H,1H2
InChIKeyHKFNLZAMEGWSKH-UHFFFAOYSA-N
XLogP5.37
TPSA73.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine?
The IUPAC name of 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine (CID 155745040) is 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine.
What is the SMILES notation for 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine?
The canonical SMILES for 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine is CC(C)C.NS.OC(CCC1OCCCO1)c1cc(Br)ccc1C1CCOCC1.
What is the InChIKey of 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine?
The InChIKey is HKFNLZAMEGWSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO4.C4H10.H3NS/c19-14-2-3-15(13-6-10-21-11-7-13)16(12-14)17(20)4-5-18-22-8-1-9-23-18;1-4(2)3;1-2/h2-3,12-13,17-18,20H,1,4-11H2;4H,1-3H3;2H,1H2.
What are the key properties of 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine?
1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine has a molecular weight of 492.52 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(oxan-4-yl)phenyl]-3-(1,3-dioxan-2-yl)propan-1-ol;2-methylpropane;thiohydroxylamine is sourced from PubChem (CID 155745040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).