4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol

C11H13NO6S — CID 60880094

IUPAC4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol
SMILESCc1c(OC2CS(=O)(=O)CC2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO6S/c1-7-8(12(14)15)3-2-4-10(7)18-11-6-19(16,17)5-9(11)13/h2-4,9,11,13H,5-6H2,1H3
InChIKeyJEKXMUORJFLQFA-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.44
Rot. Bonds3

About 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol

4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol (PubChem CID 60880094) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol
PubChem CID60880094
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol
SMILESCc1c(OC2CS(=O)(=O)CC2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO6S/c1-7-8(12(14)15)3-2-4-10(7)18-11-6-19(16,17)5-9(11)13/h2-4,9,11,13H,5-6H2,1H3
InChIKeyJEKXMUORJFLQFA-UHFFFAOYSA-N
XLogP0.44
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2-methyl-3-nitrophenoxy)pyrrolidin-3-ol
CID 55232188
4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 103114941
1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene
CID 107942907
3-(2-methyl-3-nitrophenoxy)cyclopentan-1-one
CID 79643216
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
2-ethoxy-N-ethyl-3-(2-methyl-3-nitrophenoxy)cyclobutan-1-amine
CID 104676361
3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one
CID 79618040
4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60885090
2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde
CID 60885910
3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79648802
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol (CID 60880094) is 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol is Cc1c(OC2CS(=O)(=O)CC2O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol?
The InChIKey is JEKXMUORJFLQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7-8(12(14)15)3-2-4-10(7)18-11-6-19(16,17)5-9(11)13/h2-4,9,11,13H,5-6H2,1H3.
What are the key properties of 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol?
4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol has a molecular weight of 287.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60880094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).