(2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one

C11H14N2OS — CID 156552645

IUPAC(2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one
SMILESC/N=C/[C@]1(c2cncs2)CCCCC1=O
InChIInChI=1S/C11H14N2OS/c1-12-7-11(10-6-13-8-15-10)5-3-2-4-9(11)14/h6-8H,2-5H2,1H3/b12-7+/t11-/m1/s1
InChIKeyATIHQAYGPKCDEH-LAPSENCUSA-N
MW222.31 g/mol
LogP2.22
Rot. Bonds2

About (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one

(2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one (PubChem CID 156552645) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one
PubChem CID156552645
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name(2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one
SMILESC/N=C/[C@]1(c2cncs2)CCCCC1=O
InChIInChI=1S/C11H14N2OS/c1-12-7-11(10-6-13-8-15-10)5-3-2-4-9(11)14/h6-8H,2-5H2,1H3/b12-7+/t11-/m1/s1
InChIKeyATIHQAYGPKCDEH-LAPSENCUSA-N
XLogP2.22
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one?
The IUPAC name of (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one (CID 156552645) is (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one.
What is the SMILES notation for (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one?
The canonical SMILES for (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one is C/N=C/[C@]1(c2cncs2)CCCCC1=O.
What is the InChIKey of (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one?
The InChIKey is ATIHQAYGPKCDEH-LAPSENCUSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-12-7-11(10-6-13-8-15-10)5-3-2-4-9(11)14/h6-8H,2-5H2,1H3/b12-7+/t11-/m1/s1.
What are the key properties of (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one?
(2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one has a molecular weight of 222.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methyliminomethyl)-2-(1,3-thiazol-5-yl)cyclohexan-1-one is sourced from PubChem (CID 156552645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).