1,2-dimethyl-4-(nitromethylsulfanyl)benzene

C9H11NO2S — CID 130662766

IUPAC1,2-dimethyl-4-(nitromethylsulfanyl)benzene
SMILESCc1ccc(SC[N+](=O)[O-])cc1C
InChIInChI=1S/C9H11NO2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3
InChIKeyZRUBWSPBXJXTNH-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.63
Rot. Bonds3

About 1,2-dimethyl-4-(nitromethylsulfanyl)benzene

1,2-dimethyl-4-(nitromethylsulfanyl)benzene (PubChem CID 130662766) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1,2-dimethyl-4-(nitromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-(nitromethylsulfanyl)benzene
PubChem CID130662766
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1,2-dimethyl-4-(nitromethylsulfanyl)benzene
SMILESCc1ccc(SC[N+](=O)[O-])cc1C
InChIInChI=1S/C9H11NO2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3
InChIKeyZRUBWSPBXJXTNH-UHFFFAOYSA-N
XLogP2.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1,2-dimethyl-4-(nitromethylsulfanyl)benzene?
The IUPAC name of 1,2-dimethyl-4-(nitromethylsulfanyl)benzene (CID 130662766) is 1,2-dimethyl-4-(nitromethylsulfanyl)benzene.
What is the SMILES notation for 1,2-dimethyl-4-(nitromethylsulfanyl)benzene?
The canonical SMILES for 1,2-dimethyl-4-(nitromethylsulfanyl)benzene is Cc1ccc(SC[N+](=O)[O-])cc1C.
What is the InChIKey of 1,2-dimethyl-4-(nitromethylsulfanyl)benzene?
The InChIKey is ZRUBWSPBXJXTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-(nitromethylsulfanyl)benzene?
1,2-dimethyl-4-(nitromethylsulfanyl)benzene has a molecular weight of 197.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(nitromethylsulfanyl)benzene is sourced from PubChem (CID 130662766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).