2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone

C12H10N2O3S — CID 43801544

IUPAC2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ccccc1[N+](=O)[O-])c1ccc[nH]1
InChIInChI=1S/C12H10N2O3S/c15-11(9-4-3-7-13-9)8-18-12-6-2-1-5-10(12)14(16)17/h1-7,13H,8H2
InChIKeyNAFWGQSBQMTMBK-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.90
Rot. Bonds5

About 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone

2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 43801544) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
PubChem CID43801544
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ccccc1[N+](=O)[O-])c1ccc[nH]1
InChIInChI=1S/C12H10N2O3S/c15-11(9-4-3-7-13-9)8-18-12-6-2-1-5-10(12)14(16)17/h1-7,13H,8H2
InChIKeyNAFWGQSBQMTMBK-UHFFFAOYSA-N
XLogP2.90
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
2-(2-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 7503641
1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
CID 43801539
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
1-(5-fluoro-2-hydroxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801526
2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 8898396
N'-(4-fluorophenyl)sulfonyl-2-(2-nitrophenyl)sulfanylacetohydrazide
CID 134096706
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
CID 43793891
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone (CID 43801544) is 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone is O=C(CSc1ccccc1[N+](=O)[O-])c1ccc[nH]1.
What is the InChIKey of 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is NAFWGQSBQMTMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-11(9-4-3-7-13-9)8-18-12-6-2-1-5-10(12)14(16)17/h1-7,13H,8H2.
What are the key properties of 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 262.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 43801544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).