6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone

C13H20O2S2 — CID 80622525

IUPAC6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone
SMILESO=C(C1CCOC2(CCSC2)C1)C1CCCS1
InChIInChI=1S/C13H20O2S2/c14-12(11-2-1-6-17-11)10-3-5-15-13(8-10)4-7-16-9-13/h10-11H,1-9H2
InChIKeyUBXFTNUJPXLDIS-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.75
Rot. Bonds2

About 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone

6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone (PubChem CID 80622525) has the molecular formula C13H20O2S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone.

Molecular Properties

Compound Name6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone
PubChem CID80622525
Molecular FormulaC13H20O2S2
Molecular Weight272.44 g/mol
Exact Mass272.09
IUPAC Name6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone
SMILESO=C(C1CCOC2(CCSC2)C1)C1CCCS1
InChIInChI=1S/C13H20O2S2/c14-12(11-2-1-6-17-11)10-3-5-15-13(8-10)4-7-16-9-13/h10-11H,1-9H2
InChIKeyUBXFTNUJPXLDIS-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone?
The IUPAC name of 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone (CID 80622525) is 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone.
What is the SMILES notation for 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone?
The canonical SMILES for 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone is O=C(C1CCOC2(CCSC2)C1)C1CCCS1.
What is the InChIKey of 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone?
The InChIKey is UBXFTNUJPXLDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S2/c14-12(11-2-1-6-17-11)10-3-5-15-13(8-10)4-7-16-9-13/h10-11H,1-9H2.
What are the key properties of 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone?
6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone has a molecular weight of 272.44 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methanone is sourced from PubChem (CID 80622525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).