2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione

C13H20BrNO2S2 — CID 160540811

IUPAC2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione
SMILESC.CN.COc1ccc(C)cc1C(=O)CBr.S=C=S
InChIInChI=1S/C10H11BrO2.CH5N.CS2.CH4/c1-7-3-4-10(13-2)8(5-7)9(12)6-11;1-2;2-1-3;/h3-5H,6H2,1-2H3;2H2,1H3;;1H4
InChIKeyQWTHWIWGFJASOX-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.81
Rot. Bonds3

About 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione

2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione (PubChem CID 160540811) has the molecular formula C13H20BrNO2S2 and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione.

Molecular Properties

Compound Name2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione
PubChem CID160540811
Molecular FormulaC13H20BrNO2S2
Molecular Weight366.35 g/mol
Exact Mass365.01
IUPAC Name2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione
SMILESC.CN.COc1ccc(C)cc1C(=O)CBr.S=C=S
InChIInChI=1S/C10H11BrO2.CH5N.CS2.CH4/c1-7-3-4-10(13-2)8(5-7)9(12)6-11;1-2;2-1-3;/h3-5H,6H2,1-2H3;2H2,1H3;;1H4
InChIKeyQWTHWIWGFJASOX-UHFFFAOYSA-N
XLogP3.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
2-bromo-1-[2-methoxy-5-(4-methoxyphenyl)phenyl]ethanone
CID 59113906
N-[3-(2-bromoacetyl)-4-methoxyphenyl]acetamide
CID 82489606
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
ethane;(2-methoxy-5-methylphenyl)-phosphanylmethanone
CID 142095957
2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
CID 171027071
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 115795319
3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one
CID 112629857
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione?
The IUPAC name of 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione (CID 160540811) is 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione.
What is the SMILES notation for 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione?
The canonical SMILES for 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione is C.CN.COc1ccc(C)cc1C(=O)CBr.S=C=S.
What is the InChIKey of 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione?
The InChIKey is QWTHWIWGFJASOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2.CH5N.CS2.CH4/c1-7-3-4-10(13-2)8(5-7)9(12)6-11;1-2;2-1-3;/h3-5H,6H2,1-2H3;2H2,1H3;;1H4.
What are the key properties of 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione?
2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione has a molecular weight of 366.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione is sourced from PubChem (CID 160540811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).