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

C11H15NO2S — CID 139608089

IUPAC1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene
SMILESCc1cccc(C)c1SCC(C)[N+](=O)[O-]
InChIInChI=1S/C11H15NO2S/c1-8-5-4-6-9(2)11(8)15-7-10(3)12(13)14/h4-6,10H,7H2,1-3H3
InChIKeyPFSJDSSTMSJKDS-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.06
Rot. Bonds4

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

1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene (PubChem CID 139608089) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene
PubChem CID139608089
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene
SMILESCc1cccc(C)c1SCC(C)[N+](=O)[O-]
InChIInChI=1S/C11H15NO2S/c1-8-5-4-6-9(2)11(8)15-7-10(3)12(13)14/h4-6,10H,7H2,1-3H3
InChIKeyPFSJDSSTMSJKDS-UHFFFAOYSA-N
XLogP3.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.06
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-nitropropylsulfanyl)benzene?
The IUPAC name of 1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene (CID 139608089) is 1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene.
What is the SMILES notation for 1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene?
The canonical SMILES for 1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene is Cc1cccc(C)c1SCC(C)[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene?
The InChIKey is PFSJDSSTMSJKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-5-4-6-9(2)11(8)15-7-10(3)12(13)14/h4-6,10H,7H2,1-3H3.
What are the key properties of 1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene?
1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene has a molecular weight of 225.31 g/mol, XLogP of 3.06, 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-nitropropylsulfanyl)benzene is sourced from PubChem (CID 139608089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).