1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene

C10H13NO3S — CID 104863830

IUPAC1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
SMILESCSCCOc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-8-4-3-5-9(11(12)13)10(8)14-6-7-15-2/h3-5H,6-7H2,1-2H3
InChIKeyNEGOVGDWXZGXMP-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.65
Rot. Bonds5

About 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene

1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene (PubChem CID 104863830) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
PubChem CID104863830
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
SMILESCSCCOc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-8-4-3-5-9(11(12)13)10(8)14-6-7-15-2/h3-5H,6-7H2,1-2H3
InChIKeyNEGOVGDWXZGXMP-UHFFFAOYSA-N
XLogP2.65
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methyl-6-nitrophenoxy)ethyl]azetidine
CID 107391798
2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile
CID 114266217
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
CID 113473241
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
N-methyl-2-(2-methyl-6-nitrophenoxy)propan-1-amine
CID 115554059
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine
CID 114057069
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83123552
[3-(2-methyl-6-nitrophenoxy)phenyl]methanol
CID 115553970

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene?
The IUPAC name of 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene (CID 104863830) is 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene.
What is the SMILES notation for 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene?
The canonical SMILES for 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene is CSCCOc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene?
The InChIKey is NEGOVGDWXZGXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-4-3-5-9(11(12)13)10(8)14-6-7-15-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene?
1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene has a molecular weight of 227.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene is sourced from PubChem (CID 104863830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).