2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one

C10H10BrNO3S — CID 134618949

IUPAC2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO3S/c1-6(11)10(13)7-3-4-9(16-2)8(5-7)12(14)15/h3-6H,1-2H3
InChIKeyKORAJUUPHNUSMN-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.28
Rot. Bonds4

About 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one

2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one (PubChem CID 134618949) has the molecular formula C10H10BrNO3S and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
PubChem CID134618949
Molecular FormulaC10H10BrNO3S
Molecular Weight304.17 g/mol
Exact Mass302.96
IUPAC Name2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO3S/c1-6(11)10(13)7-3-4-9(16-2)8(5-7)12(14)15/h3-6H,1-2H3
InChIKeyKORAJUUPHNUSMN-UHFFFAOYSA-N
XLogP3.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678500
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678426
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one (CID 134618949) is 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one is CSc1ccc(C(=O)C(C)Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one?
The InChIKey is KORAJUUPHNUSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3S/c1-6(11)10(13)7-3-4-9(16-2)8(5-7)12(14)15/h3-6H,1-2H3.
What are the key properties of 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one?
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one has a molecular weight of 304.17 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 134618949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).