ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate

C17H17NO4S — CID 164680037

IUPACethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H17NO4S/c1-3-22-17(19)16(23-14-7-5-4-6-8-14)15-11-13(18(20)21)10-9-12(15)2/h4-11,16H,3H2,1-2H3
InChIKeyDUUOIBUGZVCIJO-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.30
Rot. Bonds6

About ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate

ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate (PubChem CID 164680037) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate
PubChem CID164680037
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Nameethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H17NO4S/c1-3-22-17(19)16(23-14-7-5-4-6-8-14)15-11-13(18(20)21)10-9-12(15)2/h4-11,16H,3H2,1-2H3
InChIKeyDUUOIBUGZVCIJO-UHFFFAOYSA-N
XLogP4.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.30
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

Ethyl 2-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylpropanoate
CID 13914631
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
CID 11825409
Ethyl 3-(4-methylphenylsulfanyl)-2-nitro-3-(4-nitrophenyl)propanoate
CID 129766243
Ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
CID 134835548
Methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate
CID 146165732
Methyl 2-(2-fluoro-3-nitro-6-phenylsulfanylphenyl)acetate
CID 10936135
Methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate
CID 10969282
Ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate
CID 101159130
[5-Nitro-2-(phenylsulfanyl)phenyl]acetic acid
CID 12362916
alpha-Benzylthiomethyl-beta-(p-nitrophenyl)-gamma-butyrolactone
CID 13518986
Methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate
CID 14076015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate (CID 164680037) is ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate?
The InChIKey is DUUOIBUGZVCIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-22-17(19)16(23-14-7-5-4-6-8-14)15-11-13(18(20)21)10-9-12(15)2/h4-11,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate?
ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate has a molecular weight of 331.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate is sourced from PubChem (CID 164680037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).