ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate

C18H19NO5S — CID 3373957

IUPACethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccccc1SCC(c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C18H19NO5S/c1-3-24-18(20)15-6-4-5-7-17(15)25-12-16(19(21)22)13-8-10-14(23-2)11-9-13/h4-11,16H,3,12H2,1-2H3
InChIKeyZYPICBIUSADZND-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.98
Rot. Bonds8

About ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate

ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate (PubChem CID 3373957) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate
PubChem CID3373957
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccccc1SCC(c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C18H19NO5S/c1-3-24-18(20)15-6-4-5-7-17(15)25-12-16(19(21)22)13-8-10-14(23-2)11-9-13/h4-11,16H,3,12H2,1-2H3
InChIKeyZYPICBIUSADZND-UHFFFAOYSA-N
XLogP3.98
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
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

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methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate?
The IUPAC name of ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate (CID 3373957) is ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate?
The canonical SMILES for ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate is CCOC(=O)c1ccccc1SCC(c1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate?
The InChIKey is ZYPICBIUSADZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-24-18(20)15-6-4-5-7-17(15)25-12-16(19(21)22)13-8-10-14(23-2)11-9-13/h4-11,16H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate?
ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate has a molecular weight of 361.42 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate is sourced from PubChem (CID 3373957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).