7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane

C19H20O2S — CID 12530025

IUPAC7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane
SMILESc1ccc(C2CC3(CC(c4ccccc4)S2)OCCO3)cc1
InChIInChI=1S/C19H20O2S/c1-3-7-15(8-4-1)17-13-19(20-11-12-21-19)14-18(22-17)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyBMYQLPSYOQQBKJ-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.74
Rot. Bonds2

About 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane

7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane (PubChem CID 12530025) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane.

Molecular Properties

Compound Name7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane
PubChem CID12530025
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane
SMILESc1ccc(C2CC3(CC(c4ccccc4)S2)OCCO3)cc1
InChIInChI=1S/C19H20O2S/c1-3-7-15(8-4-1)17-13-19(20-11-12-21-19)14-18(22-17)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyBMYQLPSYOQQBKJ-UHFFFAOYSA-N
XLogP4.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane?
The IUPAC name of 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane (CID 12530025) is 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane.
What is the SMILES notation for 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane?
The canonical SMILES for 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane is c1ccc(C2CC3(CC(c4ccccc4)S2)OCCO3)cc1.
What is the InChIKey of 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane?
The InChIKey is BMYQLPSYOQQBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-3-7-15(8-4-1)17-13-19(20-11-12-21-19)14-18(22-17)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2.
What are the key properties of 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane?
7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane has a molecular weight of 312.43 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-diphenyl-1,4-dioxa-8-thiaspiro[4.5]decane is sourced from PubChem (CID 12530025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).