1-(5-butoxy-4-nitrothiophen-2-yl)ethanone

C10H13NO4S — CID 112623154

IUPAC1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
SMILESCCCCOc1sc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO4S/c1-3-4-5-15-10-8(11(13)14)6-9(16-10)7(2)12/h6H,3-5H2,1-2H3
InChIKeyCRKWZWNUHOLOQC-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.04
Rot. Bonds6

About 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone

1-(5-butoxy-4-nitrothiophen-2-yl)ethanone (PubChem CID 112623154) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
PubChem CID112623154
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
SMILESCCCCOc1sc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO4S/c1-3-4-5-15-10-8(11(13)14)6-9(16-10)7(2)12/h6H,3-5H2,1-2H3
InChIKeyCRKWZWNUHOLOQC-UHFFFAOYSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
CID 115964215
1-[5-(4-iodophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 112623148
1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964241
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
2-butoxy-3-nitrothiophene
CID 15637305
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
CID 115964240
1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964314
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 107099850
1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone
CID 115964299
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950

Frequently Asked Questions

What is the IUPAC name of 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone?
The IUPAC name of 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone (CID 112623154) is 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone is CCCCOc1sc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone?
The InChIKey is CRKWZWNUHOLOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-3-4-5-15-10-8(11(13)14)6-9(16-10)7(2)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone?
1-(5-butoxy-4-nitrothiophen-2-yl)ethanone has a molecular weight of 243.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butoxy-4-nitrothiophen-2-yl)ethanone is sourced from PubChem (CID 112623154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).