magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride

C6H5ClMgO2S — CID 138976084

IUPACmagnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride
SMILESCSc1[c-]ccc(=O)o1.[Cl-].[Mg+2]
InChIInChI=1S/C6H5O2S.ClH.Mg/c1-9-6-4-2-3-5(7)8-6;;/h2-3H,1H3;1H;/q-1;;+2/p-1
InChIKeyUXGZUJIHHNIVDF-UHFFFAOYSA-M
MW200.93 g/mol
LogP-2.21
Rot. Bonds1

About magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride

magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride (PubChem CID 138976084) has the molecular formula C6H5ClMgO2S and a molecular weight of 200.93 g/mol. Its IUPAC name is magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride.

Molecular Properties

Compound Namemagnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride
PubChem CID138976084
Molecular FormulaC6H5ClMgO2S
Molecular Weight200.93 g/mol
Exact Mass199.95
IUPAC Namemagnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride
SMILESCSc1[c-]ccc(=O)o1.[Cl-].[Mg+2]
InChIInChI=1S/C6H5O2S.ClH.Mg/c1-9-6-4-2-3-5(7)8-6;;/h2-3H,1H3;1H;/q-1;;+2/p-1
InChIKeyUXGZUJIHHNIVDF-UHFFFAOYSA-M
XLogP-2.21
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.93
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methylsulfanylpyran-2-one
CID 138976082
5-Iodo-6-methylsulfanylpyran-2-one
CID 138976083
4-Methylsulfanylpyran-2-one
CID 152760299

Frequently Asked Questions

What is the IUPAC name of magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride?
The IUPAC name of magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride (CID 138976084) is magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride.
What is the SMILES notation for magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride?
The canonical SMILES for magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride is CSc1[c-]ccc(=O)o1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride?
The InChIKey is UXGZUJIHHNIVDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5O2S.ClH.Mg/c1-9-6-4-2-3-5(7)8-6;;/h2-3H,1H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride?
magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride has a molecular weight of 200.93 g/mol, XLogP of -2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride is sourced from PubChem (CID 138976084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).