methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate

C12H15NO5S — CID 113374966

IUPACmethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(SCC(C)CO)c1
InChIInChI=1S/C12H15NO5S/c1-8(6-14)7-19-11-5-9(12(15)18-2)3-4-10(11)13(16)17/h3-5,8,14H,6-7H2,1-2H3
InChIKeyMWQQCNNIIPLUGK-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.10
Rot. Bonds6

About methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate

methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate (PubChem CID 113374966) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
PubChem CID113374966
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(SCC(C)CO)c1
InChIInChI=1S/C12H15NO5S/c1-8(6-14)7-19-11-5-9(12(15)18-2)3-4-10(11)13(16)17/h3-5,8,14H,6-7H2,1-2H3
InChIKeyMWQQCNNIIPLUGK-UHFFFAOYSA-N
XLogP2.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.10
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

3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
CID 18946688
methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate?
The IUPAC name of methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate (CID 113374966) is methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate?
The canonical SMILES for methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(SCC(C)CO)c1.
What is the InChIKey of methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate?
The InChIKey is MWQQCNNIIPLUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(6-14)7-19-11-5-9(12(15)18-2)3-4-10(11)13(16)17/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate?
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate has a molecular weight of 285.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate is sourced from PubChem (CID 113374966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).