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

C12H18BrNO2S — CID 144832890

IUPACS-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane
SMILESCC.NSOc1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C10H12BrNO2S.C2H6/c11-9-5-8(14-15-12)3-4-10(9)13-6-7-1-2-7;1-2/h3-5,7H,1-2,6,12H2;1-2H3
InChIKeyKYJDCAIWJWPJLP-UHFFFAOYSA-N
MW320.25 g/mol
LogP4.16
Rot. Bonds5

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

S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane (PubChem CID 144832890) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane.

Molecular Properties

Compound NameS-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane
PubChem CID144832890
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameS-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane
SMILESCC.NSOc1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C10H12BrNO2S.C2H6/c11-9-5-8(14-15-12)3-4-10(9)13-6-7-1-2-7;1-2/h3-5,7H,1-2,6,12H2;1-2H3
InChIKeyKYJDCAIWJWPJLP-UHFFFAOYSA-N
XLogP4.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 54.16
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
CID 134311171
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
3-bromo-4-(cyclopropylmethoxy)benzamide
CID 138985778
2-bromo-1-(cyclopropylmethoxy)-4-(methylsulfanylmethyl)benzene
CID 139341709
2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
CID 138985603
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
2-bromo-4-(cyclopropylmethoxy)aniline
CID 97179592
2-bromo-1-(2-cyclopropylethoxy)-4-methoxybenzene
CID 104707383
[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624631
4-bromo-5-(cyclopropylmethoxy)-2-methylaniline
CID 121221486
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201

Frequently Asked Questions

What is the IUPAC name of S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane?
The IUPAC name of S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane (CID 144832890) is S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane.
What is the SMILES notation for S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane?
The canonical SMILES for S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane is CC.NSOc1ccc(OCC2CC2)c(Br)c1.
What is the InChIKey of S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane?
The InChIKey is KYJDCAIWJWPJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S.C2H6/c11-9-5-8(14-15-12)3-4-10(9)13-6-7-1-2-7;1-2/h3-5,7H,1-2,6,12H2;1-2H3.
What are the key properties of S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane?
S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane has a molecular weight of 320.25 g/mol, XLogP of 4.16, 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;ethane is sourced from PubChem (CID 144832890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).