7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane

C13H16O2S — CID 59332786

IUPAC7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane
SMILESc1ccc(C2CC3(CCS2)OCCO3)cc1
InChIInChI=1S/C13H16O2S/c1-2-4-11(5-3-1)12-10-13(6-9-16-12)14-7-8-15-13/h1-5,12H,6-10H2
InChIKeyAMPOORWZGBHTDR-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.00
Rot. Bonds1

About 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane

7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane (PubChem CID 59332786) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane.

Molecular Properties

Compound Name7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane
PubChem CID59332786
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane
SMILESc1ccc(C2CC3(CCS2)OCCO3)cc1
InChIInChI=1S/C13H16O2S/c1-2-4-11(5-3-1)12-10-13(6-9-16-12)14-7-8-15-13/h1-5,12H,6-10H2
InChIKeyAMPOORWZGBHTDR-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane?
The IUPAC name of 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane (CID 59332786) is 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane.
What is the SMILES notation for 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane?
The canonical SMILES for 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane is c1ccc(C2CC3(CCS2)OCCO3)cc1.
What is the InChIKey of 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane?
The InChIKey is AMPOORWZGBHTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-2-4-11(5-3-1)12-10-13(6-9-16-12)14-7-8-15-13/h1-5,12H,6-10H2.
What are the key properties of 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane?
7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane has a molecular weight of 236.34 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1,4-dioxa-8-thiaspiro[4.5]decane is sourced from PubChem (CID 59332786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).