potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate

C14H20KNO6S — CID 158073954

IUPACpotassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate
SMILESCCCC[O-].COC(=O)c1ccc(SCCO)c([N+](=O)[O-])c1.[K+]
InChIInChI=1S/C10H11NO5S.C4H9O.K/c1-16-10(13)7-2-3-9(17-5-4-12)8(6-7)11(14)15;1-2-3-4-5;/h2-3,6,12H,4-5H2,1H3;2-4H2,1H3;/q;-1;+1
InChIKeyDEONYYOAVKSOLW-UHFFFAOYSA-N
MW369.48 g/mol
LogP-1.38
Rot. Bonds7

About potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate

potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate (PubChem CID 158073954) has the molecular formula C14H20KNO6S and a molecular weight of 369.48 g/mol. Its IUPAC name is potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate.

Molecular Properties

Compound Namepotassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate
PubChem CID158073954
Molecular FormulaC14H20KNO6S
Molecular Weight369.48 g/mol
Exact Mass369.06
IUPAC Namepotassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate
SMILESCCCC[O-].COC(=O)c1ccc(SCCO)c([N+](=O)[O-])c1.[K+]
InChIInChI=1S/C10H11NO5S.C4H9O.K/c1-16-10(13)7-2-3-9(17-5-4-12)8(6-7)11(14)15;1-2-3-4-5;/h2-3,6,12H,4-5H2,1H3;2-4H2,1H3;/q;-1;+1
InChIKeyDEONYYOAVKSOLW-UHFFFAOYSA-N
XLogP-1.38
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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methyl 4-(dodecylamino)-3-nitrobenzoate
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methyl 4-nitro-3-octoxybenzoate
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N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620

Frequently Asked Questions

What is the IUPAC name of potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate?
The IUPAC name of potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate (CID 158073954) is potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate.
What is the SMILES notation for potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate?
The canonical SMILES for potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate is CCCC[O-].COC(=O)c1ccc(SCCO)c([N+](=O)[O-])c1.[K+].
What is the InChIKey of potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate?
The InChIKey is DEONYYOAVKSOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S.C4H9O.K/c1-16-10(13)7-2-3-9(17-5-4-12)8(6-7)11(14)15;1-2-3-4-5;/h2-3,6,12H,4-5H2,1H3;2-4H2,1H3;/q;-1;+1.
What are the key properties of potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate?
potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate has a molecular weight of 369.48 g/mol, XLogP of -1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate is sourced from PubChem (CID 158073954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).