1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene

C10H13NO2S — CID 139608113

IUPAC1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene
SMILESCc1cccc(C)c1SCC[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-8-4-3-5-9(2)10(8)14-7-6-11(12)13/h3-5H,6-7H2,1-2H3
InChIKeyOANXEIUZNDTTQL-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.67
Rot. Bonds4

About 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene

1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene (PubChem CID 139608113) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene
PubChem CID139608113
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene
SMILESCc1cccc(C)c1SCC[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-8-4-3-5-9(2)10(8)14-7-6-11(12)13/h3-5H,6-7H2,1-2H3
InChIKeyOANXEIUZNDTTQL-UHFFFAOYSA-N
XLogP2.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene?
The IUPAC name of 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene (CID 139608113) is 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene.
What is the SMILES notation for 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene?
The canonical SMILES for 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene is Cc1cccc(C)c1SCC[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene?
The InChIKey is OANXEIUZNDTTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-8-4-3-5-9(2)10(8)14-7-6-11(12)13/h3-5H,6-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene?
1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene has a molecular weight of 211.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene is sourced from PubChem (CID 139608113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).