2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone

C16H15NO5S — CID 91880270

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCOc1ccc(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H15NO5S/c1-21-15-8-7-13(9-16(15)22-2)23-10-14(18)11-3-5-12(6-4-11)17(19)20/h3-9H,10H2,1-2H3
InChIKeyQRQUAGQVBUGAHJ-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.59
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone

2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 91880270) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID91880270
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCOc1ccc(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H15NO5S/c1-21-15-8-7-13(9-16(15)22-2)23-10-14(18)11-3-5-12(6-4-11)17(19)20/h3-9H,10H2,1-2H3
InChIKeyQRQUAGQVBUGAHJ-UHFFFAOYSA-N
XLogP3.59
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801511
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
2-(3,4-dimethoxyphenyl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 91880258
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801481
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
CID 2374279
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone (CID 91880270) is 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone is COc1ccc(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is QRQUAGQVBUGAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-15-8-7-13(9-16(15)22-2)23-10-14(18)11-3-5-12(6-4-11)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone?
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 333.37 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 91880270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).