S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate

C11H18O3S — CID 137393970

IUPACS-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate
SMILESCC(=O)SCC1COC2(CCCCC2)O1
InChIInChI=1S/C11H18O3S/c1-9(12)15-8-10-7-13-11(14-10)5-3-2-4-6-11/h10H,2-8H2,1H3
InChIKeyZFAYDSXLNSZACS-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.34
Rot. Bonds2

About S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate

S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate (PubChem CID 137393970) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate
PubChem CID137393970
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC NameS-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate
SMILESCC(=O)SCC1COC2(CCCCC2)O1
InChIInChI=1S/C11H18O3S/c1-9(12)15-8-10-7-13-11(14-10)5-3-2-4-6-11/h10H,2-8H2,1H3
InChIKeyZFAYDSXLNSZACS-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate?
The IUPAC name of S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate (CID 137393970) is S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate.
What is the SMILES notation for S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate?
The canonical SMILES for S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate is CC(=O)SCC1COC2(CCCCC2)O1.
What is the InChIKey of S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate?
The InChIKey is ZFAYDSXLNSZACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-9(12)15-8-10-7-13-11(14-10)5-3-2-4-6-11/h10H,2-8H2,1H3.
What are the key properties of S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate?
S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate has a molecular weight of 230.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate is sourced from PubChem (CID 137393970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).