ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate

C13H15NO4S2 — CID 164869115

IUPACethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
SMILESCCOC(=O)CC1(c2cccc([N+](=O)[O-])c2)SCCS1
InChIInChI=1S/C13H15NO4S2/c1-2-18-12(15)9-13(19-6-7-20-13)10-4-3-5-11(8-10)14(16)17/h3-5,8H,2,6-7,9H2,1H3
InChIKeyZRNAQKDNMJCNKK-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate

ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate (PubChem CID 164869115) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
PubChem CID164869115
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Nameethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
SMILESCCOC(=O)CC1(c2cccc([N+](=O)[O-])c2)SCCS1
InChIInChI=1S/C13H15NO4S2/c1-2-18-12(15)9-13(19-6-7-20-13)10-4-3-5-11(8-10)14(16)17/h3-5,8H,2,6-7,9H2,1H3
InChIKeyZRNAQKDNMJCNKK-UHFFFAOYSA-N
XLogP3.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.18
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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ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
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[1-(3-nitrophenyl)cyclopropyl]methanol
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ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate
CID 101008152
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CID 98000641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate (CID 164869115) is ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate is CCOC(=O)CC1(c2cccc([N+](=O)[O-])c2)SCCS1.
What is the InChIKey of ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate?
The InChIKey is ZRNAQKDNMJCNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-2-18-12(15)9-13(19-6-7-20-13)10-4-3-5-11(8-10)14(16)17/h3-5,8H,2,6-7,9H2,1H3.
What are the key properties of ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate?
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate has a molecular weight of 313.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate is sourced from PubChem (CID 164869115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).