1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone

C9H11NO3S2 — CID 112623217

IUPAC1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(SC(C)C)s1
InChIInChI=1S/C9H11NO3S2/c1-5(2)14-9-7(10(12)13)4-8(15-9)6(3)11/h4-5H,1-3H3
InChIKeyJRNZGPWISOJLEZ-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone

1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone (PubChem CID 112623217) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
PubChem CID112623217
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Name1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(SC(C)C)s1
InChIInChI=1S/C9H11NO3S2/c1-5(2)14-9-7(10(12)13)4-8(15-9)6(3)11/h4-5H,1-3H3
InChIKeyJRNZGPWISOJLEZ-UHFFFAOYSA-N
XLogP3.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.36
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

1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623231
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 103525445
1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 113431735
1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 112623238
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile
CID 112623009
1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
CID 115964230
3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786108
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622972

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone?
The IUPAC name of 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone (CID 112623217) is 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(SC(C)C)s1.
What is the InChIKey of 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone?
The InChIKey is JRNZGPWISOJLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S2/c1-5(2)14-9-7(10(12)13)4-8(15-9)6(3)11/h4-5H,1-3H3.
What are the key properties of 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone?
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone has a molecular weight of 245.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone is sourced from PubChem (CID 112623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).