(3E)-3-tert-butylsulfanyliminohexane-2,5-dione

C10H17NO2S — CID 11390277

IUPAC(3E)-3-tert-butylsulfanyliminohexane-2,5-dione
SMILESCC(=O)C/C(=N\SC(C)(C)C)C(C)=O
InChIInChI=1S/C10H17NO2S/c1-7(12)6-9(8(2)13)11-14-10(3,4)5/h6H2,1-5H3/b11-9+
InChIKeyCTWISMBLIMEZMA-PKNBQFBNSA-N
MW215.32 g/mol
LogP2.44
Rot. Bonds4

About (3E)-3-tert-butylsulfanyliminohexane-2,5-dione

(3E)-3-tert-butylsulfanyliminohexane-2,5-dione (PubChem CID 11390277) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is (3E)-3-tert-butylsulfanyliminohexane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-tert-butylsulfanyliminohexane-2,5-dione
PubChem CID11390277
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name(3E)-3-tert-butylsulfanyliminohexane-2,5-dione
SMILESCC(=O)C/C(=N\SC(C)(C)C)C(C)=O
InChIInChI=1S/C10H17NO2S/c1-7(12)6-9(8(2)13)11-14-10(3,4)5/h6H2,1-5H3/b11-9+
InChIKeyCTWISMBLIMEZMA-PKNBQFBNSA-N
XLogP2.44
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-methoxyiminohexane-2,5-dione
CID 59870699
Lithium pentane-2,4-dione
CID 86735745
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
dioxomolybdenum;pentane-2,4-dione
CID 160782783
2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
silver pentane-2,4-dione
CID 21252539
nickel;pentane-2,4-dione
CID 158705791
CID 15855332
CID 15855332

Frequently Asked Questions

What is the IUPAC name of (3E)-3-tert-butylsulfanyliminohexane-2,5-dione?
The IUPAC name of (3E)-3-tert-butylsulfanyliminohexane-2,5-dione (CID 11390277) is (3E)-3-tert-butylsulfanyliminohexane-2,5-dione.
What is the SMILES notation for (3E)-3-tert-butylsulfanyliminohexane-2,5-dione?
The canonical SMILES for (3E)-3-tert-butylsulfanyliminohexane-2,5-dione is CC(=O)C/C(=N\SC(C)(C)C)C(C)=O.
What is the InChIKey of (3E)-3-tert-butylsulfanyliminohexane-2,5-dione?
The InChIKey is CTWISMBLIMEZMA-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-7(12)6-9(8(2)13)11-14-10(3,4)5/h6H2,1-5H3/b11-9+.
What are the key properties of (3E)-3-tert-butylsulfanyliminohexane-2,5-dione?
(3E)-3-tert-butylsulfanyliminohexane-2,5-dione has a molecular weight of 215.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-tert-butylsulfanyliminohexane-2,5-dione is sourced from PubChem (CID 11390277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).