1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone

C12H9NO3S2 — CID 71453283

IUPAC1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2)s1
InChIInChI=1S/C12H9NO3S2/c1-8(14)11-7-10(13(15)16)12(18-11)17-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyWZNUDHSRSDPPHZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.01
Rot. Bonds4

About 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone

1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone (PubChem CID 71453283) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone
PubChem CID71453283
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Name1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2)s1
InChIInChI=1S/C12H9NO3S2/c1-8(14)11-7-10(13(15)16)12(18-11)17-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyWZNUDHSRSDPPHZ-UHFFFAOYSA-N
XLogP4.01
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone?
The IUPAC name of 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone (CID 71453283) is 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2)s1.
What is the InChIKey of 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone?
The InChIKey is WZNUDHSRSDPPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S2/c1-8(14)11-7-10(13(15)16)12(18-11)17-9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone?
1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone has a molecular weight of 279.34 g/mol, XLogP of 4.01, 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-phenylsulfanylthiophen-2-yl)ethanone is sourced from PubChem (CID 71453283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).