3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one

C12H19NOS — CID 57074738

IUPAC3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one
SMILES[H]/N=C1\CC(C)(C)CC(=O)C1C1CCCS1
InChIInChI=1S/C12H19NOS/c1-12(2)6-8(13)11(9(14)7-12)10-4-3-5-15-10/h10-11,13H,3-7H2,1-2H3/b13-8+
InChIKeyWIGHBERQHSDGTN-MDWZMJQESA-N
MW225.36 g/mol
LogP2.91
Rot. Bonds1

About 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one

3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one (PubChem CID 57074738) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one
PubChem CID57074738
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one
SMILES[H]/N=C1\CC(C)(C)CC(=O)C1C1CCCS1
InChIInChI=1S/C12H19NOS/c1-12(2)6-8(13)11(9(14)7-12)10-4-3-5-15-10/h10-11,13H,3-7H2,1-2H3/b13-8+
InChIKeyWIGHBERQHSDGTN-MDWZMJQESA-N
XLogP2.91
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one?
The IUPAC name of 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one (CID 57074738) is 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one?
The canonical SMILES for 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one is [H]/N=C1\CC(C)(C)CC(=O)C1C1CCCS1.
What is the InChIKey of 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one?
The InChIKey is WIGHBERQHSDGTN-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2)6-8(13)11(9(14)7-12)10-4-3-5-15-10/h10-11,13H,3-7H2,1-2H3/b13-8+.
What are the key properties of 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one?
3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one has a molecular weight of 225.36 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 57074738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).