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

C10H11NO3S — CID 170836497

IUPAC1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc(SC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO3S/c1-3-10(12)8-5-4-7(15-2)6-9(8)11(13)14/h4-6H,3H2,1-2H3
InChIKeyKCAJJLNMYVZUFU-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.91
Rot. Bonds4

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

1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one (PubChem CID 170836497) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
PubChem CID170836497
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc(SC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO3S/c1-3-10(12)8-5-4-7(15-2)6-9(8)11(13)14/h4-6H,3H2,1-2H3
InChIKeyKCAJJLNMYVZUFU-UHFFFAOYSA-N
XLogP2.91
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dinitrophenyl)propan-1-one
CID 606980
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072
4-methylsulfanyl-2-propanoylbenzoic acid
CID 134649977
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 118838008
1-(3-chloro-2,4-dinitrophenyl)propan-1-one
CID 174987779
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one?
The IUPAC name of 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one (CID 170836497) is 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one is CCC(=O)c1ccc(SC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one?
The InChIKey is KCAJJLNMYVZUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-3-10(12)8-5-4-7(15-2)6-9(8)11(13)14/h4-6H,3H2,1-2H3.
What are the key properties of 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one?
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one has a molecular weight of 225.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one is sourced from PubChem (CID 170836497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).