2-tert-butylsulfanyl-3-nitrobenzonitrile

C11H12N2O2S — CID 19046823

IUPAC2-tert-butylsulfanyl-3-nitrobenzonitrile
SMILESCC(C)(C)Sc1c(C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O2S/c1-11(2,3)16-10-8(7-12)5-4-6-9(10)13(14)15/h4-6H,1-3H3
InChIKeyUOWPIUPWQGUTDS-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.36
Rot. Bonds2

About 2-tert-butylsulfanyl-3-nitrobenzonitrile

2-tert-butylsulfanyl-3-nitrobenzonitrile (PubChem CID 19046823) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-nitrobenzonitrile
PubChem CID19046823
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-tert-butylsulfanyl-3-nitrobenzonitrile
SMILESCC(C)(C)Sc1c(C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O2S/c1-11(2,3)16-10-8(7-12)5-4-6-9(10)13(14)15/h4-6H,1-3H3
InChIKeyUOWPIUPWQGUTDS-UHFFFAOYSA-N
XLogP3.36
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.36
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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Related Compounds

2-(Benzylthio)-5-nitrobenzonitrile
CID 706765
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290
4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile
CID 2820429
Thiocyanic acid, 4-methyl-2-nitrophenyl ester
CID 117078
1-Cyano-2-(3-nitrophenyl)ethyl thiocyanate
CID 2831151
2,2'-Thiodibenzonitrile, 4,4'-dinitro-
CID 629803
2-Methyl-1-(methylsulfanyl)-4-nitrobenzene
CID 18740928
Bis(4-methyl-2-nitrophenyl)sulfide
CID 365385
2-Nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
CID 2823277
(2-cyano-4,6-dinitro-phenyl) N,N-dimethylcarbamodithioate
CID 6480958
5-Nitro-2-(phenylthio)benzonitrile
CID 706762
1-Methyl-2-[(2-nitrophenyl)sulfanyl]benzene
CID 241513

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3-nitrobenzonitrile?
The IUPAC name of 2-tert-butylsulfanyl-3-nitrobenzonitrile (CID 19046823) is 2-tert-butylsulfanyl-3-nitrobenzonitrile.
What is the SMILES notation for 2-tert-butylsulfanyl-3-nitrobenzonitrile?
The canonical SMILES for 2-tert-butylsulfanyl-3-nitrobenzonitrile is CC(C)(C)Sc1c(C#N)cccc1[N+](=O)[O-].
What is the InChIKey of 2-tert-butylsulfanyl-3-nitrobenzonitrile?
The InChIKey is UOWPIUPWQGUTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-11(2,3)16-10-8(7-12)5-4-6-9(10)13(14)15/h4-6H,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-3-nitrobenzonitrile?
2-tert-butylsulfanyl-3-nitrobenzonitrile has a molecular weight of 236.30 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3-nitrobenzonitrile is sourced from PubChem (CID 19046823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).