propan-2-yl 4-methylsulfanyl-3-nitrobenzoate

C11H13NO4S — CID 78907956

IUPACpropan-2-yl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c1-7(2)16-11(13)8-4-5-10(17-3)9(6-8)12(14)15/h4-7H,1-3H3
InChIKeyGVDKKVJZBDGVTM-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.88
Rot. Bonds4

About propan-2-yl 4-methylsulfanyl-3-nitrobenzoate

propan-2-yl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 78907956) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is propan-2-yl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID78907956
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namepropan-2-yl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c1-7(2)16-11(13)8-4-5-10(17-3)9(6-8)12(14)15/h4-7H,1-3H3
InChIKeyGVDKKVJZBDGVTM-UHFFFAOYSA-N
XLogP2.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678500
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678426
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654979
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485
(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
CID 7961821
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678451

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of propan-2-yl 4-methylsulfanyl-3-nitrobenzoate (CID 78907956) is propan-2-yl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for propan-2-yl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for propan-2-yl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is GVDKKVJZBDGVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7(2)16-11(13)8-4-5-10(17-3)9(6-8)12(14)15/h4-7H,1-3H3.
What are the key properties of propan-2-yl 4-methylsulfanyl-3-nitrobenzoate?
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 255.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 78907956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).