1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone

C13H17NO5S — CID 115964299

IUPAC1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone
SMILESCOC1CCCC(Oc2sc(C(C)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17NO5S/c1-8(15)12-7-11(14(16)17)13(20-12)19-10-5-3-4-9(6-10)18-2/h7,9-10H,3-6H2,1-2H3
InChIKeyRLQZHFWSYTZEIT-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.20
Rot. Bonds5

About 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone

1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964299) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone
PubChem CID115964299
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone
SMILESCOC1CCCC(Oc2sc(C(C)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17NO5S/c1-8(15)12-7-11(14(16)17)13(20-12)19-10-5-3-4-9(6-10)18-2/h7,9-10H,3-6H2,1-2H3
InChIKeyRLQZHFWSYTZEIT-UHFFFAOYSA-N
XLogP3.20
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone (CID 115964299) is 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone is COC1CCCC(Oc2sc(C(C)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone?
The InChIKey is RLQZHFWSYTZEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-8(15)12-7-11(14(16)17)13(20-12)19-10-5-3-4-9(6-10)18-2/h7,9-10H,3-6H2,1-2H3.
What are the key properties of 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone?
1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone has a molecular weight of 299.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).