2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone

C16H18F2O2S — CID 79908629

IUPAC2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H18F2O2S/c17-13-5-11(6-14(18)8-13)7-15(19)12-1-3-20-16(9-12)2-4-21-10-16/h5-6,8,12H,1-4,7,9-10H2
InChIKeyLDFSBNUGFOOAOW-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.38
Rot. Bonds3

About 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone

2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone (PubChem CID 79908629) has the molecular formula C16H18F2O2S and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
PubChem CID79908629
Molecular FormulaC16H18F2O2S
Molecular Weight312.38 g/mol
Exact Mass312.10
IUPAC Name2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H18F2O2S/c17-13-5-11(6-14(18)8-13)7-15(19)12-1-3-20-16(9-12)2-4-21-10-16/h5-6,8,12H,1-4,7,9-10H2
InChIKeyLDFSBNUGFOOAOW-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone (CID 79908629) is 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone is O=C(Cc1cc(F)cc(F)c1)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is LDFSBNUGFOOAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O2S/c17-13-5-11(6-14(18)8-13)7-15(19)12-1-3-20-16(9-12)2-4-21-10-16/h5-6,8,12H,1-4,7,9-10H2.
What are the key properties of 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 312.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 79908629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).