2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one

C15H24O2S — CID 79893659

IUPAC2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H24O2S/c16-14-5-3-1-2-4-13(14)12-6-8-17-15(10-12)7-9-18-11-15/h12-13H,1-11H2
InChIKeyDWNRVLVKSMIMFA-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.44
Rot. Bonds1

About 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one

2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one (PubChem CID 79893659) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one
PubChem CID79893659
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H24O2S/c16-14-5-3-1-2-4-13(14)12-6-8-17-15(10-12)7-9-18-11-15/h12-13H,1-11H2
InChIKeyDWNRVLVKSMIMFA-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one?
The IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one (CID 79893659) is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one.
What is the SMILES notation for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one?
The canonical SMILES for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one is O=C1CCCCCC1C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one?
The InChIKey is DWNRVLVKSMIMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c16-14-5-3-1-2-4-13(14)12-6-8-17-15(10-12)7-9-18-11-15/h12-13H,1-11H2.
What are the key properties of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one?
2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one has a molecular weight of 268.42 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-one is sourced from PubChem (CID 79893659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).