2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane

C19H40O8S2 — CID 161069682

About 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane

2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane (PubChem CID 161069682) has the molecular formula C19H40O8S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane.

Molecular Properties

• Compound Name: 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane
• PubChem CID: 161069682
• Molecular Formula: C19H40O8S2
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.22
• IUPAC Name: 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane
• SMILES: C.COC(C)(C)OC.CSCCC(O)C(=O)O.CSCCC1OC(C)(C)OC1=O
• InChI: InChI=1S/C8H14O3S.C5H10O3S.C5H12O2.CH4/c1-8(2)10-6(4-5-12-3)7(9)11-8;1-9-3-2-4(6)5(7)8;1-5(2,6-3)7-4;/h6H,4-5H2,1-3H3;4,6H,2-3H2,1H3,(H,7,8);1-4H3;1H4
• InChIKey: UEMJDNUVKRQHIS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane?

The IUPAC name of 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane (CID 161069682) is 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane.

What is the SMILES notation for 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane?

The canonical SMILES for 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane is C.COC(C)(C)OC.CSCCC(O)C(=O)O.CSCCC1OC(C)(C)OC1=O.

What is the InChIKey of 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane?

The InChIKey is UEMJDNUVKRQHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S.C5H10O3S.C5H12O2.CH4/c1-8(2)10-6(4-5-12-3)7(9)11-8;1-9-3-2-4(6)5(7)8;1-5(2,6-3)7-4;/h6H,4-5H2,1-3H3;4,6H,2-3H2,1H3,(H,7,8);1-4H3;1H4.

What are the key properties of 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane?

2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane has a molecular weight of 460.66 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane is sourced from PubChem (CID 161069682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).