propyl 4-methylsulfanyl-2-nitrobenzoate

C11H13NO4S — CID 15020072

IUPACpropyl 4-methylsulfanyl-2-nitrobenzoate
SMILESCCCOC(=O)c1ccc(SC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c1-3-6-16-11(13)9-5-4-8(17-2)7-10(9)12(14)15/h4-5,7H,3,6H2,1-2H3
InChIKeyMWDWFSLXEMGNMR-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.88
Rot. Bonds5

About propyl 4-methylsulfanyl-2-nitrobenzoate

propyl 4-methylsulfanyl-2-nitrobenzoate (PubChem CID 15020072) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is propyl 4-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Namepropyl 4-methylsulfanyl-2-nitrobenzoate
PubChem CID15020072
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namepropyl 4-methylsulfanyl-2-nitrobenzoate
SMILESCCCOC(=O)c1ccc(SC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c1-3-6-16-11(13)9-5-4-8(17-2)7-10(9)12(14)15/h4-5,7H,3,6H2,1-2H3
InChIKeyMWDWFSLXEMGNMR-UHFFFAOYSA-N
XLogP2.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
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

propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 91720665
[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005286
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240

Frequently Asked Questions

What is the IUPAC name of propyl 4-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of propyl 4-methylsulfanyl-2-nitrobenzoate (CID 15020072) is propyl 4-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for propyl 4-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for propyl 4-methylsulfanyl-2-nitrobenzoate is CCCOC(=O)c1ccc(SC)cc1[N+](=O)[O-].
What is the InChIKey of propyl 4-methylsulfanyl-2-nitrobenzoate?
The InChIKey is MWDWFSLXEMGNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-6-16-11(13)9-5-4-8(17-2)7-10(9)12(14)15/h4-5,7H,3,6H2,1-2H3.
What are the key properties of propyl 4-methylsulfanyl-2-nitrobenzoate?
propyl 4-methylsulfanyl-2-nitrobenzoate has a molecular weight of 255.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 15020072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).