1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone

C13H12N2O3S — CID 43801481

IUPAC1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
SMILESCn1ccc(C(=O)CSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H12N2O3S/c1-14-7-6-10(8-14)13(16)9-19-12-4-2-11(3-5-12)15(17)18/h2-8H,9H2,1H3
InChIKeyDDUJGWQENXNTDF-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.91
Rot. Bonds5

About 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone

1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 43801481) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
PubChem CID43801481
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
SMILESCn1ccc(C(=O)CSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H12N2O3S/c1-14-7-6-10(8-14)13(16)9-19-12-4-2-11(3-5-12)15(17)18/h2-8H,9H2,1H3
InChIKeyDDUJGWQENXNTDF-UHFFFAOYSA-N
XLogP2.91
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.91
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-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801511
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
CID 43407500
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone (CID 43801481) is 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone is Cn1ccc(C(=O)CSc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is DDUJGWQENXNTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-14-7-6-10(8-14)13(16)9-19-12-4-2-11(3-5-12)15(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone?
1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 276.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 43801481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).