7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one

C10H14O3S2 — CID 13148503

IUPAC7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
SMILESCCC(=O)C1COC(=O)C2(C1)SCCS2
InChIInChI=1S/C10H14O3S2/c1-2-8(11)7-5-10(9(12)13-6-7)14-3-4-15-10/h7H,2-6H2,1H3
InChIKeyVHVYPHFIPRBHQI-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.70
Rot. Bonds2

About 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one

7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one (PubChem CID 13148503) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
PubChem CID13148503
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
SMILESCCC(=O)C1COC(=O)C2(C1)SCCS2
InChIInChI=1S/C10H14O3S2/c1-2-8(11)7-5-10(9(12)13-6-7)14-3-4-15-10/h7H,2-6H2,1H3
InChIKeyVHVYPHFIPRBHQI-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The IUPAC name of 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one (CID 13148503) is 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one.
What is the SMILES notation for 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The canonical SMILES for 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one is CCC(=O)C1COC(=O)C2(C1)SCCS2.
What is the InChIKey of 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The InChIKey is VHVYPHFIPRBHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-2-8(11)7-5-10(9(12)13-6-7)14-3-4-15-10/h7H,2-6H2,1H3.
What are the key properties of 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one has a molecular weight of 246.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one is sourced from PubChem (CID 13148503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).