ethane;2-(5-nitrothiophen-2-yl)ethyl acetate

C12H21NO4S — CID 143802104

IUPACethane;2-(5-nitrothiophen-2-yl)ethyl acetate
SMILESCC.CC.CC(=O)OCCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H9NO4S.2C2H6/c1-6(10)13-5-4-7-2-3-8(14-7)9(11)12;2*1-2/h2-3H,4-5H2,1H3;2*1-2H3
InChIKeyJREGBXBNIAGQNN-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.81
Rot. Bonds4

About ethane;2-(5-nitrothiophen-2-yl)ethyl acetate

ethane;2-(5-nitrothiophen-2-yl)ethyl acetate (PubChem CID 143802104) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is ethane;2-(5-nitrothiophen-2-yl)ethyl acetate.

Molecular Properties

Compound Nameethane;2-(5-nitrothiophen-2-yl)ethyl acetate
PubChem CID143802104
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Nameethane;2-(5-nitrothiophen-2-yl)ethyl acetate
SMILESCC.CC.CC(=O)OCCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H9NO4S.2C2H6/c1-6(10)13-5-4-7-2-3-8(14-7)9(11)12;2*1-2/h2-3H,4-5H2,1H3;2*1-2H3
InChIKeyJREGBXBNIAGQNN-UHFFFAOYSA-N
XLogP3.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.81
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

2-(5-nitrothiophen-2-yl)ethyl acetate
CID 59544213
2-[5-(2-acetyloxyethyl)thiophen-2-yl]ethyl acetate
CID 175462165
2-[5-(hydroxymethyl)thiophen-2-yl]ethyl acetate
CID 143684331
2-(2-chloroethyl)-5-nitrothiophene
CID 130477140
2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
CID 2748936
3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 106095988
N-(2-methoxyethoxy)-5-nitrothiophene-2-carboxamide
CID 79676242
2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 112738050
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride
CID 150817892
ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939714
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129

Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-nitrothiophen-2-yl)ethyl acetate?
The IUPAC name of ethane;2-(5-nitrothiophen-2-yl)ethyl acetate (CID 143802104) is ethane;2-(5-nitrothiophen-2-yl)ethyl acetate.
What is the SMILES notation for ethane;2-(5-nitrothiophen-2-yl)ethyl acetate?
The canonical SMILES for ethane;2-(5-nitrothiophen-2-yl)ethyl acetate is CC.CC.CC(=O)OCCc1ccc([N+](=O)[O-])s1.
What is the InChIKey of ethane;2-(5-nitrothiophen-2-yl)ethyl acetate?
The InChIKey is JREGBXBNIAGQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S.2C2H6/c1-6(10)13-5-4-7-2-3-8(14-7)9(11)12;2*1-2/h2-3H,4-5H2,1H3;2*1-2H3.
What are the key properties of ethane;2-(5-nitrothiophen-2-yl)ethyl acetate?
ethane;2-(5-nitrothiophen-2-yl)ethyl acetate has a molecular weight of 275.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-nitrothiophen-2-yl)ethyl acetate is sourced from PubChem (CID 143802104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).