2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate

C17H17NO5S — CID 7654992

IUPAC2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCCOc2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5S/c1-12-5-3-4-6-15(12)22-9-10-23-17(19)13-7-8-16(24-2)14(11-13)18(20)21/h3-8,11H,9-10H2,1-2H3
InChIKeyPYBCJTWNNREZFU-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.86
Rot. Bonds7

About 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate

2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7654992) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7654992
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCCOc2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5S/c1-12-5-3-4-6-15(12)22-9-10-23-17(19)13-7-8-16(24-2)14(11-13)18(20)21/h3-8,11H,9-10H2,1-2H3
InChIKeyPYBCJTWNNREZFU-UHFFFAOYSA-N
XLogP3.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 9273459
2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361712
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate
CID 7650660
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate (CID 7654992) is 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCCOc2ccccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is PYBCJTWNNREZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12-5-3-4-6-15(12)22-9-10-23-17(19)13-7-8-16(24-2)14(11-13)18(20)21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate?
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 347.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7654992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).