2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene

C10H13NO3S — CID 103907603

IUPAC2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
SMILESCSCCOc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H13NO3S/c1-8-7-9(11(12)13)3-4-10(8)14-5-6-15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyAFBWQPSOBZPBKN-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.65
Rot. Bonds5

About 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene

2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene (PubChem CID 103907603) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
PubChem CID103907603
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
SMILESCSCCOc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H13NO3S/c1-8-7-9(11(12)13)3-4-10(8)14-5-6-15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyAFBWQPSOBZPBKN-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'}

Analyze 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene 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-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid
CID 106807160
1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one
CID 75501182
N-(2-methoxyethyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene (CID 103907603) is 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene is CSCCOc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene?
The InChIKey is AFBWQPSOBZPBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-7-9(11(12)13)3-4-10(8)14-5-6-15-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene?
2-methyl-1-(2-methylsulfanylethoxy)-4-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 2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene is sourced from PubChem (CID 103907603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).