N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine

C12H13Cl2NO2S — CID 172836773

IUPACN-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine
SMILESCC(Cc1sc2ccc(Cl)cc2c1Cl)ON(C)O
InChIInChI=1S/C12H13Cl2NO2S/c1-7(17-15(2)16)5-11-12(14)9-6-8(13)3-4-10(9)18-11/h3-4,6-7,16H,5H2,1-2H3
InChIKeyWGGAXEXCZAERCB-UHFFFAOYSA-N
MW306.21 g/mol
LogP4.39
Rot. Bonds4

About N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine

N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine (PubChem CID 172836773) has the molecular formula C12H13Cl2NO2S and a molecular weight of 306.21 g/mol. Its IUPAC name is N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine.

Molecular Properties

Compound NameN-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine
PubChem CID172836773
Molecular FormulaC12H13Cl2NO2S
Molecular Weight306.21 g/mol
Exact Mass305.00
IUPAC NameN-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine
SMILESCC(Cc1sc2ccc(Cl)cc2c1Cl)ON(C)O
InChIInChI=1S/C12H13Cl2NO2S/c1-7(17-15(2)16)5-11-12(14)9-6-8(13)3-4-10(9)18-11/h3-4,6-7,16H,5H2,1-2H3
InChIKeyWGGAXEXCZAERCB-UHFFFAOYSA-N
XLogP4.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-methyl-1-benzothiophene
CID 59511137
5-chloro-2-methyl-1-benzothiophen-3-ol
CID 90918117
3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene
CID 130971721
N-[(5-chloro-3-ethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 113459877
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
(3,6-dichloro-1-benzothiophen-2-yl)methanamine
CID 82363899
(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate
CID 3375794
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796
ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate
CID 13065100
3-(5-chloro-2-methyl-1-benzothiophen-3-yl)propan-1-amine
CID 83912557
1-(5-chloro-1-benzothiophen-2-yl)propan-2-amine
CID 82662571
6-chloro-2,3-dimethylthiochromen-4-one
CID 86172878

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine?
The IUPAC name of N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine (CID 172836773) is N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine.
What is the SMILES notation for N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine?
The canonical SMILES for N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine is CC(Cc1sc2ccc(Cl)cc2c1Cl)ON(C)O.
What is the InChIKey of N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine?
The InChIKey is WGGAXEXCZAERCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2S/c1-7(17-15(2)16)5-11-12(14)9-6-8(13)3-4-10(9)18-11/h3-4,6-7,16H,5H2,1-2H3.
What are the key properties of N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine?
N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine has a molecular weight of 306.21 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine is sourced from PubChem (CID 172836773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).