1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene

C14H21NO3S2 — CID 86707636

IUPAC1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene
SMILESCC(C)(C)Sc1cc([N+](=O)[O-])cc(S(=O)C(C)(C)C)c1
InChIInChI=1S/C14H21NO3S2/c1-13(2,3)19-11-7-10(15(16)17)8-12(9-11)20(18)14(4,5)6/h7-9H,1-6H3
InChIKeyGAYGCQNRVDZFKQ-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.39
Rot. Bonds3

About 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene

1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene (PubChem CID 86707636) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene
PubChem CID86707636
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene
SMILESCC(C)(C)Sc1cc([N+](=O)[O-])cc(S(=O)C(C)(C)C)c1
InChIInChI=1S/C14H21NO3S2/c1-13(2,3)19-11-7-10(15(16)17)8-12(9-11)20(18)14(4,5)6/h7-9H,1-6H3
InChIKeyGAYGCQNRVDZFKQ-UHFFFAOYSA-N
XLogP4.39
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.39
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 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene?
The IUPAC name of 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene (CID 86707636) is 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene.
What is the SMILES notation for 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene?
The canonical SMILES for 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene is CC(C)(C)Sc1cc([N+](=O)[O-])cc(S(=O)C(C)(C)C)c1.
What is the InChIKey of 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene?
The InChIKey is GAYGCQNRVDZFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-13(2,3)19-11-7-10(15(16)17)8-12(9-11)20(18)14(4,5)6/h7-9H,1-6H3.
What are the key properties of 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene?
1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene has a molecular weight of 315.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene is sourced from PubChem (CID 86707636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).