3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal

C12H20O2S — CID 79922565

IUPAC3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
SMILESO=CCCC1CCOC2(CCSCC2)C1
InChIInChI=1S/C12H20O2S/c13-6-1-2-11-3-7-14-12(10-11)4-8-15-9-5-12/h6,11H,1-5,7-10H2
InChIKeyMSAJHQRLTBERCJ-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.66
Rot. Bonds3

About 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal

3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal (PubChem CID 79922565) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal.

Molecular Properties

Compound Name3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
PubChem CID79922565
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
SMILESO=CCCC1CCOC2(CCSCC2)C1
InChIInChI=1S/C12H20O2S/c13-6-1-2-11-3-7-14-12(10-11)4-8-15-9-5-12/h6,11H,1-5,7-10H2
InChIKeyMSAJHQRLTBERCJ-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913570
4,4,4-Trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 79952867
2-(Oxan-3-yl)thiane-3-carbaldehyde
CID 57276079
3-[2-(Oxan-4-yl)acetyl]thian-4-one
CID 59333751
2-(3-Cyclohexyl-1,4-oxathian-3-yl)acetaldehyde
CID 87465534
2-(1,4-Oxathian-3-yl)tetradecanal
CID 90967450
3-[2-Methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal
CID 170318571
3-[2-Methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal
CID 170318577
2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332361
2-[(8R,10S,11S)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332365
2-[(8R,10R,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332989
1-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one
CID 79893805

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal?
The IUPAC name of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal (CID 79922565) is 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal.
What is the SMILES notation for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal?
The canonical SMILES for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal is O=CCCC1CCOC2(CCSCC2)C1.
What is the InChIKey of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal?
The InChIKey is MSAJHQRLTBERCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c13-6-1-2-11-3-7-14-12(10-11)4-8-15-9-5-12/h6,11H,1-5,7-10H2.
What are the key properties of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal?
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal has a molecular weight of 228.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal is sourced from PubChem (CID 79922565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).