1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene

C10H13NO5S2 — CID 133393198

IUPAC1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
SMILESCOCCSc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5S2/c1-16-6-7-17-8-4-3-5-9(18(2,14)15)10(8)11(12)13/h3-5H,6-7H2,1-2H3
InChIKeyYDVCDYCAKIITOC-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.74
Rot. Bonds6

About 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene

1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene (PubChem CID 133393198) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
PubChem CID133393198
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
SMILESCOCCSc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5S2/c1-16-6-7-17-8-4-3-5-9(18(2,14)15)10(8)11(12)13/h3-5H,6-7H2,1-2H3
InChIKeyYDVCDYCAKIITOC-UHFFFAOYSA-N
XLogP1.74
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethylsulfanyl)-2-nitroaniline
CID 80884375
1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
CID 133393038
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
2-(3-hydrazinyl-2-nitrophenyl)sulfanylethanol
CID 80921748
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
CID 133393473
N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 133439070
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene (CID 133393198) is 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene is COCCSc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene?
The InChIKey is YDVCDYCAKIITOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-16-6-7-17-8-4-3-5-9(18(2,14)15)10(8)11(12)13/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene?
1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene has a molecular weight of 291.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 133393198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).