4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one

C12H15NO3S — CID 66840017

IUPAC4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
SMILESCCSCCCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO3S/c1-2-17-9-5-8-12(14)10-6-3-4-7-11(10)13(15)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyGYVPLOCVMFENGL-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.31
Rot. Bonds7

About 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one

4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one (PubChem CID 66840017) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
PubChem CID66840017
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
SMILESCCSCCCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO3S/c1-2-17-9-5-8-12(14)10-6-3-4-7-11(10)13(15)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyGYVPLOCVMFENGL-UHFFFAOYSA-N
XLogP3.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
CID 119085797
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
CID 113473241
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate
CID 135078857

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one?
The IUPAC name of 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one (CID 66840017) is 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one.
What is the SMILES notation for 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one?
The canonical SMILES for 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one is CCSCCCC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one?
The InChIKey is GYVPLOCVMFENGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-17-9-5-8-12(14)10-6-3-4-7-11(10)13(15)16/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one?
4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one has a molecular weight of 253.32 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one is sourced from PubChem (CID 66840017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).