4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile

C15H15FN2O2S — CID 170120108

IUPAC4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(F)c(SN2CCC3(CC2)CC(=O)CO3)c1
InChIInChI=1S/C15H15FN2O2S/c16-13-2-1-11(9-17)7-14(13)21-18-5-3-15(4-6-18)8-12(19)10-20-15/h1-2,7H,3-6,8,10H2
InChIKeyCYDCNWBCWNVRSE-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.53
Rot. Bonds2

About 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile

4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile (PubChem CID 170120108) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile
PubChem CID170120108
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(F)c(SN2CCC3(CC2)CC(=O)CO3)c1
InChIInChI=1S/C15H15FN2O2S/c16-13-2-1-11(9-17)7-14(13)21-18-5-3-15(4-6-18)8-12(19)10-20-15/h1-2,7H,3-6,8,10H2
InChIKeyCYDCNWBCWNVRSE-UHFFFAOYSA-N
XLogP2.53
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile (CID 170120108) is 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile is N#Cc1ccc(F)c(SN2CCC3(CC2)CC(=O)CO3)c1.
What is the InChIKey of 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile?
The InChIKey is CYDCNWBCWNVRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-13-2-1-11(9-17)7-14(13)21-18-5-3-15(4-6-18)8-12(19)10-20-15/h1-2,7H,3-6,8,10H2.
What are the key properties of 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile?
4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile has a molecular weight of 306.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 170120108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).