5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one

C10H17NO2S — CID 6827339

IUPAC5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one
SMILESCC1(C)CSCC(C)(C)C(=NO)C1=O
InChIInChI=1S/C10H17NO2S/c1-9(2)5-14-6-10(3,4)8(12)7(9)11-13/h13H,5-6H2,1-4H3
InChIKeyQFGNQWSKPGJGRS-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.18
Rot. Bonds

About 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one

5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one (PubChem CID 6827339) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one.

Molecular Properties

Compound Name5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one
PubChem CID6827339
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one
SMILESCC1(C)CSCC(C)(C)C(=NO)C1=O
InChIInChI=1S/C10H17NO2S/c1-9(2)5-14-6-10(3,4)8(12)7(9)11-13/h13H,5-6H2,1-4H3
InChIKeyQFGNQWSKPGJGRS-UHFFFAOYSA-N
XLogP2.18
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
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': 'oxime_1', '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-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one?
The IUPAC name of 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one (CID 6827339) is 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one.
What is the SMILES notation for 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one?
The canonical SMILES for 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one is CC1(C)CSCC(C)(C)C(=NO)C1=O.
What is the InChIKey of 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one?
The InChIKey is QFGNQWSKPGJGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-9(2)5-14-6-10(3,4)8(12)7(9)11-13/h13H,5-6H2,1-4H3.
What are the key properties of 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one?
5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one has a molecular weight of 215.32 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyimino-3,3,6,6-tetramethylthiepan-4-one is sourced from PubChem (CID 6827339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).