ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate

C15H19NO4S2 — CID 139350284

IUPACethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C(C)c2cccc([N+](=O)[O-])c2)SCCCS1
InChIInChI=1S/C15H19NO4S2/c1-3-20-14(17)15(21-8-5-9-22-15)11(2)12-6-4-7-13(10-12)16(18)19/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeyXPDUYQXKSPHVIX-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.83
Rot. Bonds5

About ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate

ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate (PubChem CID 139350284) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate
PubChem CID139350284
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C(C)c2cccc([N+](=O)[O-])c2)SCCCS1
InChIInChI=1S/C15H19NO4S2/c1-3-20-14(17)15(21-8-5-9-22-15)11(2)12-6-4-7-13(10-12)16(18)19/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeyXPDUYQXKSPHVIX-UHFFFAOYSA-N
XLogP3.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.83
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

ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate
CID 10473733
2-(1-aminocyclopentyl)-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 64684273
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
ethyl 2-methyl-1,3-dithiane-2-carboxylate
CID 13497642
ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353984
2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
CID 84747297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate (CID 139350284) is ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C(C)c2cccc([N+](=O)[O-])c2)SCCCS1.
What is the InChIKey of ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate?
The InChIKey is XPDUYQXKSPHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-3-20-14(17)15(21-8-5-9-22-15)11(2)12-6-4-7-13(10-12)16(18)19/h4,6-7,10-11H,3,5,8-9H2,1-2H3.
What are the key properties of ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate?
ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 139350284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).