(2E)-2-tert-butylsulfinyliminoacetic acid

C6H11NO3S — CID 134347998

IUPAC(2E)-2-tert-butylsulfinyliminoacetic acid
SMILESCC(C)(C)S(=O)/N=C/C(=O)O
InChIInChI=1S/C6H11NO3S/c1-6(2,3)11(10)7-4-5(8)9/h4H,1-3H3,(H,8,9)/b7-4+
InChIKeyLHRZWPOUDWONOM-QPJJXVBHSA-N
MW177.22 g/mol
LogP0.60
Rot. Bonds2

About (2E)-2-tert-butylsulfinyliminoacetic acid

(2E)-2-tert-butylsulfinyliminoacetic acid (PubChem CID 134347998) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is (2E)-2-tert-butylsulfinyliminoacetic acid.

Molecular Properties

Compound Name(2E)-2-tert-butylsulfinyliminoacetic acid
PubChem CID134347998
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name(2E)-2-tert-butylsulfinyliminoacetic acid
SMILESCC(C)(C)S(=O)/N=C/C(=O)O
InChIInChI=1S/C6H11NO3S/c1-6(2,3)11(10)7-4-5(8)9/h4H,1-3H3,(H,8,9)/b7-4+
InChIKeyLHRZWPOUDWONOM-QPJJXVBHSA-N
XLogP0.60
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-tert-butylsulfinyliminoacetic acid?
The IUPAC name of (2E)-2-tert-butylsulfinyliminoacetic acid (CID 134347998) is (2E)-2-tert-butylsulfinyliminoacetic acid.
What is the SMILES notation for (2E)-2-tert-butylsulfinyliminoacetic acid?
The canonical SMILES for (2E)-2-tert-butylsulfinyliminoacetic acid is CC(C)(C)S(=O)/N=C/C(=O)O.
What is the InChIKey of (2E)-2-tert-butylsulfinyliminoacetic acid?
The InChIKey is LHRZWPOUDWONOM-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-6(2,3)11(10)7-4-5(8)9/h4H,1-3H3,(H,8,9)/b7-4+.
What are the key properties of (2E)-2-tert-butylsulfinyliminoacetic acid?
(2E)-2-tert-butylsulfinyliminoacetic acid has a molecular weight of 177.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-tert-butylsulfinyliminoacetic acid is sourced from PubChem (CID 134347998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).