7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide

C19H20O3S — CID 19877238

IUPAC7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide
SMILESO=S1C(c2ccccc2)CC2(CC1c1ccccc1)OCCO2
InChIInChI=1S/C19H20O3S/c20-23-17(15-7-3-1-4-8-15)13-19(21-11-12-22-19)14-18(23)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyRJXUETFORBQSOH-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.75
Rot. Bonds2

About 7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide

7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide (PubChem CID 19877238) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide.

Molecular Properties

Compound Name7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide
PubChem CID19877238
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide
SMILESO=S1C(c2ccccc2)CC2(CC1c1ccccc1)OCCO2
InChIInChI=1S/C19H20O3S/c20-23-17(15-7-3-1-4-8-15)13-19(21-11-12-22-19)14-18(23)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyRJXUETFORBQSOH-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.75
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-8λ4-thiaspiro[4.5]decane 8-oxide?
The IUPAC name of 7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide (CID 19877238) is 7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide.
What is the SMILES notation for 7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide?
The canonical SMILES for 7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide is O=S1C(c2ccccc2)CC2(CC1c1ccccc1)OCCO2.
What is the InChIKey of 7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide?
The InChIKey is RJXUETFORBQSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c20-23-17(15-7-3-1-4-8-15)13-19(21-11-12-22-19)14-18(23)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-8λ4-thiaspiro[4.5]decane 8-oxide?
7,9-diphenyl-1,4-dioxa-8λ4-thiaspiro[4.5]decane 8-oxide has a molecular weight of 328.43 g/mol, XLogP of 3.75, 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-8λ4-thiaspiro[4.5]decane 8-oxide is sourced from PubChem (CID 19877238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).