[2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate

C15H26O6S2 — CID 123984653

IUPAC[2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC1OC(OC(=O)CCC(O)SC)(C(C)(C)C)OC1=O
InChIInChI=1S/C15H26O6S2/c1-14(2,3)15(20-11(16)6-7-12(17)23-5)19-10(8-9-22-4)13(18)21-15/h10,12,17H,6-9H2,1-5H3
InChIKeySVSZQVPVKWNEQZ-UHFFFAOYSA-N
MW366.50 g/mol
LogP2.39
Rot. Bonds8

About [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate

[2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate (PubChem CID 123984653) has the molecular formula C15H26O6S2 and a molecular weight of 366.50 g/mol. Its IUPAC name is [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate
PubChem CID123984653
Molecular FormulaC15H26O6S2
Molecular Weight366.50 g/mol
Exact Mass366.12
IUPAC Name[2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC1OC(OC(=O)CCC(O)SC)(C(C)(C)C)OC1=O
InChIInChI=1S/C15H26O6S2/c1-14(2,3)15(20-11(16)6-7-12(17)23-5)19-10(8-9-22-4)13(18)21-15/h10,12,17H,6-9H2,1-5H3
InChIKeySVSZQVPVKWNEQZ-UHFFFAOYSA-N
XLogP2.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate (CID 123984653) is [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate is CSCCC1OC(OC(=O)CCC(O)SC)(C(C)(C)C)OC1=O.
What is the InChIKey of [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is SVSZQVPVKWNEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6S2/c1-14(2,3)15(20-11(16)6-7-12(17)23-5)19-10(8-9-22-4)13(18)21-15/h10,12,17H,6-9H2,1-5H3.
What are the key properties of [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate?
[2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 366.50 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 123984653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).