1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone

C15H13NO4S — CID 43801560

IUPAC1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
SMILESCOc1ccccc1C(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-20-14-8-4-2-6-11(14)13(17)10-21-15-9-5-3-7-12(15)16(18)19/h2-9H,10H2,1H3
InChIKeyVVOXSLWDPZTHLT-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.58
Rot. Bonds6

About 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone

1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone (PubChem CID 43801560) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
PubChem CID43801560
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
SMILESCOc1ccccc1C(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-20-14-8-4-2-6-11(14)13(17)10-21-15-9-5-3-7-12(15)16(18)19/h2-9H,10H2,1H3
InChIKeyVVOXSLWDPZTHLT-UHFFFAOYSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.58
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'}

Analyze 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-(5-fluoro-2-hydroxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801526
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4095429
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132048
2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 43801544
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80611466
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320
2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61290360
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
CID 43801539

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone (CID 43801560) is 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone is COc1ccccc1C(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone?
The InChIKey is VVOXSLWDPZTHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-14-8-4-2-6-11(14)13(17)10-21-15-9-5-3-7-12(15)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone?
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone has a molecular weight of 303.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 43801560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).