5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene

C12H17NO4S — CID 124562055

IUPAC5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene
SMILESCOc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[S@](C)=O
InChIInChI=1S/C12H17NO4S/c1-12(2,3)8-6-9(13(14)15)11(17-4)10(7-8)18(5)16/h6-7H,1-5H3/t18-/m0/s1
InChIKeyZMIQSIUCDBDZKP-SFHVURJKSA-N
MW271.34 g/mol
LogP2.64
Rot. Bonds3

About 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene

5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene (PubChem CID 124562055) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene
PubChem CID124562055
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene
SMILESCOc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[S@](C)=O
InChIInChI=1S/C12H17NO4S/c1-12(2,3)8-6-9(13(14)15)11(17-4)10(7-8)18(5)16/h6-7H,1-5H3/t18-/m0/s1
InChIKeyZMIQSIUCDBDZKP-SFHVURJKSA-N
XLogP2.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene?
The IUPAC name of 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene (CID 124562055) is 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene.
What is the SMILES notation for 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene?
The canonical SMILES for 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene is COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[S@](C)=O.
What is the InChIKey of 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene?
The InChIKey is ZMIQSIUCDBDZKP-SFHVURJKSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)8-6-9(13(14)15)11(17-4)10(7-8)18(5)16/h6-7H,1-5H3/t18-/m0/s1.
What are the key properties of 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene?
5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene has a molecular weight of 271.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene is sourced from PubChem (CID 124562055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).