S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine

C10H12BrNO2S — CID 134311171

IUPACS-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine
SMILESNSOc1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C10H12BrNO2S/c11-9-5-8(14-15-12)3-4-10(9)13-6-7-1-2-7/h3-5,7H,1-2,6,12H2
InChIKeyUJTUIOILQWTGBU-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.14
Rot. Bonds5

About S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine

S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine (PubChem CID 134311171) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine
PubChem CID134311171
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC NameS-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine
SMILESNSOc1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C10H12BrNO2S/c11-9-5-8(14-15-12)3-4-10(9)13-6-7-1-2-7/h3-5,7H,1-2,6,12H2
InChIKeyUJTUIOILQWTGBU-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane
CID 144832890
3-bromo-4-(cyclopropylmethoxy)benzamide
CID 138985778
2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
CID 138985603
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
2-bromo-1-(cyclopropylmethoxy)-4-(methylsulfanylmethyl)benzene
CID 139341709
2-bromo-4-(cyclopropylmethoxy)aniline
CID 97179592
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
[3-bromo-4-(cyclohexylmethoxy)phenyl]methanamine
CID 63046526
[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624631
2-bromo-1-(2-cyclopropylethoxy)-4-methoxybenzene
CID 104707383
O-[[3-bromo-4-(cyclobutylmethoxy)phenyl]methyl]hydroxylamine
CID 117461132

Frequently Asked Questions

What is the IUPAC name of S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine?
The IUPAC name of S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine (CID 134311171) is S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine.
What is the SMILES notation for S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine?
The canonical SMILES for S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine is NSOc1ccc(OCC2CC2)c(Br)c1.
What is the InChIKey of S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine?
The InChIKey is UJTUIOILQWTGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c11-9-5-8(14-15-12)3-4-10(9)13-6-7-1-2-7/h3-5,7H,1-2,6,12H2.
What are the key properties of S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine?
S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine has a molecular weight of 290.18 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine is sourced from PubChem (CID 134311171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).