1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H19F3O3S — CID 103146780

IUPAC1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H19F3O3S/c14-13(15,16)8-18-4-2-11(17)10-1-5-19-12(7-10)3-6-20-9-12/h10H,1-9H2
InChIKeyZZHMLEVZQYCTNU-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.83
Rot. Bonds5

About 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103146780) has the molecular formula C13H19F3O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103146780
Molecular FormulaC13H19F3O3S
Molecular Weight312.35 g/mol
Exact Mass312.10
IUPAC Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H19F3O3S/c14-13(15,16)8-18-4-2-11(17)10-1-5-19-12(7-10)3-6-20-9-12/h10H,1-9H2
InChIKeyZZHMLEVZQYCTNU-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103146780) is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)C1CCOC2(CCSC2)C1.
What is the InChIKey of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is ZZHMLEVZQYCTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3S/c14-13(15,16)8-18-4-2-11(17)10-1-5-19-12(7-10)3-6-20-9-12/h10H,1-9H2.
What are the key properties of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 312.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103146780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).