1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone

C14H22O2S2 — CID 80622871

IUPAC1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone
SMILESO=C(C1CCOC2(CCSCC2)C1)C1CCCS1
InChIInChI=1S/C14H22O2S2/c15-13(12-2-1-7-18-12)11-3-6-16-14(10-11)4-8-17-9-5-14/h11-12H,1-10H2
InChIKeyUKDAAICVYRCHIK-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.14
Rot. Bonds2

About 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone

1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone (PubChem CID 80622871) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone.

Molecular Properties

Compound Name1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone
PubChem CID80622871
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Name1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone
SMILESO=C(C1CCOC2(CCSCC2)C1)C1CCCS1
InChIInChI=1S/C14H22O2S2/c15-13(12-2-1-7-18-12)11-3-6-16-14(10-11)4-8-17-9-5-14/h11-12H,1-10H2
InChIKeyUKDAAICVYRCHIK-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79971334
oxan-3-yl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79921446
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
2-cyclopentyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 115788317
(5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 103345007
(3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116580845
2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 79909160
(2-methylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921070
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 103455117
(2,2-dimethylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 107003974

Frequently Asked Questions

What is the IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone?
The IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone (CID 80622871) is 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone.
What is the SMILES notation for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone?
The canonical SMILES for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone is O=C(C1CCOC2(CCSCC2)C1)C1CCCS1.
What is the InChIKey of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone?
The InChIKey is UKDAAICVYRCHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S2/c15-13(12-2-1-7-18-12)11-3-6-16-14(10-11)4-8-17-9-5-14/h11-12H,1-10H2.
What are the key properties of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone?
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone has a molecular weight of 286.46 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone is sourced from PubChem (CID 80622871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).