methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate

C12H20O3S2 — CID 115388384

IUPACmethyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate
SMILESCOC(=O)C(C(=O)C1SCCSC1C)C(C)C
InChIInChI=1S/C12H20O3S2/c1-7(2)9(12(14)15-4)10(13)11-8(3)16-5-6-17-11/h7-9,11H,5-6H2,1-4H3
InChIKeyWWLVRHJPXPSCBY-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate

methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate (PubChem CID 115388384) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate
PubChem CID115388384
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate
SMILESCOC(=O)C(C(=O)C1SCCSC1C)C(C)C
InChIInChI=1S/C12H20O3S2/c1-7(2)9(12(14)15-4)10(13)11-8(3)16-5-6-17-11/h7-9,11H,5-6H2,1-4H3
InChIKeyWWLVRHJPXPSCBY-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate (CID 115388384) is methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate is COC(=O)C(C(=O)C1SCCSC1C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate?
The InChIKey is WWLVRHJPXPSCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-7(2)9(12(14)15-4)10(13)11-8(3)16-5-6-17-11/h7-9,11H,5-6H2,1-4H3.
What are the key properties of methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate?
methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate has a molecular weight of 276.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate is sourced from PubChem (CID 115388384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).