3-phenyl-1-oxa-4-thiaspiro[4.5]decane

C14H18OS — CID 13448917

IUPAC3-phenyl-1-oxa-4-thiaspiro[4.5]decane
SMILESc1ccc(C2COC3(CCCCC3)S2)cc1
InChIInChI=1S/C14H18OS/c1-3-7-12(8-4-1)13-11-15-14(16-13)9-5-2-6-10-14/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyNONKJJKJTGMGLU-UHFFFAOYSA-N
MW234.36 g/mol
LogP4.15
Rot. Bonds1

About 3-phenyl-1-oxa-4-thiaspiro[4.5]decane

3-phenyl-1-oxa-4-thiaspiro[4.5]decane (PubChem CID 13448917) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 3-phenyl-1-oxa-4-thiaspiro[4.5]decane.

Molecular Properties

Compound Name3-phenyl-1-oxa-4-thiaspiro[4.5]decane
PubChem CID13448917
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name3-phenyl-1-oxa-4-thiaspiro[4.5]decane
SMILESc1ccc(C2COC3(CCCCC3)S2)cc1
InChIInChI=1S/C14H18OS/c1-3-7-12(8-4-1)13-11-15-14(16-13)9-5-2-6-10-14/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyNONKJJKJTGMGLU-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-oxa-4-thiaspiro[4.5]decane?
The IUPAC name of 3-phenyl-1-oxa-4-thiaspiro[4.5]decane (CID 13448917) is 3-phenyl-1-oxa-4-thiaspiro[4.5]decane.
What is the SMILES notation for 3-phenyl-1-oxa-4-thiaspiro[4.5]decane?
The canonical SMILES for 3-phenyl-1-oxa-4-thiaspiro[4.5]decane is c1ccc(C2COC3(CCCCC3)S2)cc1.
What is the InChIKey of 3-phenyl-1-oxa-4-thiaspiro[4.5]decane?
The InChIKey is NONKJJKJTGMGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-3-7-12(8-4-1)13-11-15-14(16-13)9-5-2-6-10-14/h1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of 3-phenyl-1-oxa-4-thiaspiro[4.5]decane?
3-phenyl-1-oxa-4-thiaspiro[4.5]decane has a molecular weight of 234.36 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-oxa-4-thiaspiro[4.5]decane is sourced from PubChem (CID 13448917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).