1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone

C12H15NO4S — CID 66106042

IUPAC1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1SCC(C)CO
InChIInChI=1S/C12H15NO4S/c1-8(6-14)7-18-12-4-3-10(13(16)17)5-11(12)9(2)15/h3-5,8,14H,6-7H2,1-2H3
InChIKeyOVRQMEGMLPKAOR-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.52
Rot. Bonds6

About 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone

1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone (PubChem CID 66106042) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
PubChem CID66106042
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1SCC(C)CO
InChIInChI=1S/C12H15NO4S/c1-8(6-14)7-18-12-4-3-10(13(16)17)5-11(12)9(2)15/h3-5,8,14H,6-7H2,1-2H3
InChIKeyOVRQMEGMLPKAOR-UHFFFAOYSA-N
XLogP2.52
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
CID 66105283
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol
CID 66105966
1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
CID 102925074
N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
CID 84599436
2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 66105083
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone (CID 66106042) is 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1SCC(C)CO.
What is the InChIKey of 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone?
The InChIKey is OVRQMEGMLPKAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(6-14)7-18-12-4-3-10(13(16)17)5-11(12)9(2)15/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone?
1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone has a molecular weight of 269.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone is sourced from PubChem (CID 66106042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).