4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one

C11H13NO4S — CID 11482239

IUPAC4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one
SMILESCSCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-17-7-10(13)6-11(14)8-2-4-9(5-3-8)12(15)16/h2-5,11,14H,6-7H2,1H3
InChIKeyCPIUKRRVJINGPX-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.95
Rot. Bonds6

About 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one

4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one (PubChem CID 11482239) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one
PubChem CID11482239
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one
SMILESCSCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-17-7-10(13)6-11(14)8-2-4-9(5-3-8)12(15)16/h2-5,11,14H,6-7H2,1H3
InChIKeyCPIUKRRVJINGPX-UHFFFAOYSA-N
XLogP1.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.95
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

3-Buten-2-one, 3-[hydroxy(4-nitrophenyl)methyl]-
CID 11138668
(1S)-1-(4-nitrophenyl)ethan-1-ol
CID 9815318
1-(4-Nitrophenyl)ethan-1-ol
CID 592376
Methyl 2-(hydroxy(4-nitrophenyl)methyl)acrylate
CID 11368377
(r)-2-(Hydroxy(4-nitrophenyl)methyl)cyclohex-2-enone
CID 16758565
2-(Hydroxy(4-nitrophenyl)methyl)cyclohexanone
CID 279739
2-(alpha-Hydroxy-3-nitrobenzyl)cyclohexanone
CID 4110843
Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 10729402
Propyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 54772042
4-Hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one
CID 24867784
2-[Hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid
CID 101133168
Ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate
CID 10060147

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one (CID 11482239) is 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one is CSCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one?
The InChIKey is CPIUKRRVJINGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-17-7-10(13)6-11(14)8-2-4-9(5-3-8)12(15)16/h2-5,11,14H,6-7H2,1H3.
What are the key properties of 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one?
4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one has a molecular weight of 255.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 11482239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).