S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate

C11H16O4S — CID 88707999

IUPACS-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate
SMILESCCCC(=O)SC1C(=O)CC(C)(C)OC1=O
InChIInChI=1S/C11H16O4S/c1-4-5-8(13)16-9-7(12)6-11(2,3)15-10(9)14/h9H,4-6H2,1-3H3
InChIKeyPTZILSPNJPBFPQ-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.71
Rot. Bonds3

About S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate

S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate (PubChem CID 88707999) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate.

Molecular Properties

Compound NameS-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate
PubChem CID88707999
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC NameS-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate
SMILESCCCC(=O)SC1C(=O)CC(C)(C)OC1=O
InChIInChI=1S/C11H16O4S/c1-4-5-8(13)16-9-7(12)6-11(2,3)15-10(9)14/h9H,4-6H2,1-3H3
InChIKeyPTZILSPNJPBFPQ-UHFFFAOYSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate?
The IUPAC name of S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate (CID 88707999) is S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate.
What is the SMILES notation for S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate?
The canonical SMILES for S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate is CCCC(=O)SC1C(=O)CC(C)(C)OC1=O.
What is the InChIKey of S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate?
The InChIKey is PTZILSPNJPBFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-4-5-8(13)16-9-7(12)6-11(2,3)15-10(9)14/h9H,4-6H2,1-3H3.
What are the key properties of S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate?
S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate has a molecular weight of 244.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate is sourced from PubChem (CID 88707999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).