3-(5-thiaspiro[2.3]hexan-2-yl)propanal

C8H12OS — CID 84650442

IUPAC3-(5-thiaspiro[2.3]hexan-2-yl)propanal
SMILESO=CCCC1CC12CSC2
InChIInChI=1S/C8H12OS/c9-3-1-2-7-4-8(7)5-10-6-8/h3,7H,1-2,4-6H2
InChIKeyFFCHCFYYFLERTP-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.72
Rot. Bonds3

About 3-(5-thiaspiro[2.3]hexan-2-yl)propanal

3-(5-thiaspiro[2.3]hexan-2-yl)propanal (PubChem CID 84650442) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-(5-thiaspiro[2.3]hexan-2-yl)propanal.

Molecular Properties

Compound Name3-(5-thiaspiro[2.3]hexan-2-yl)propanal
PubChem CID84650442
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name3-(5-thiaspiro[2.3]hexan-2-yl)propanal
SMILESO=CCCC1CC12CSC2
InChIInChI=1S/C8H12OS/c9-3-1-2-7-4-8(7)5-10-6-8/h3,7H,1-2,4-6H2
InChIKeyFFCHCFYYFLERTP-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-spiro[2.5]octan-2-ylpropanal
CID 84652535
N-methyl-2-(5-thiaspiro[2.3]hexan-2-yl)ethanamine
CID 84650664
methanamine;3-[(6S,9S)-5,8,9-triamino-6-ethyl-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 145358549
5-thiaspiro[2.4]heptan-2-ylmethanamine
CID 62704560
3-(3-oxo-1,4-dithiepan-2-yl)propanal
CID 583381
3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal
CID 15108805
2-(1-bicyclo[1.1.1]pentanyl)acetaldehyde
CID 131010906
3-(2-adamantyl)propanal
CID 130025353
3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal
CID 162471567
5-thiaspiro[2.5]octan-2-amine
CID 55135236
2-propylspiro[2.2]pentane
CID 549029
3-[(4S)-5-oxo-1,3-oxazolidin-4-yl]propanal
CID 155205020

Frequently Asked Questions

What is the IUPAC name of 3-(5-thiaspiro[2.3]hexan-2-yl)propanal?
The IUPAC name of 3-(5-thiaspiro[2.3]hexan-2-yl)propanal (CID 84650442) is 3-(5-thiaspiro[2.3]hexan-2-yl)propanal.
What is the SMILES notation for 3-(5-thiaspiro[2.3]hexan-2-yl)propanal?
The canonical SMILES for 3-(5-thiaspiro[2.3]hexan-2-yl)propanal is O=CCCC1CC12CSC2.
What is the InChIKey of 3-(5-thiaspiro[2.3]hexan-2-yl)propanal?
The InChIKey is FFCHCFYYFLERTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c9-3-1-2-7-4-8(7)5-10-6-8/h3,7H,1-2,4-6H2.
What are the key properties of 3-(5-thiaspiro[2.3]hexan-2-yl)propanal?
3-(5-thiaspiro[2.3]hexan-2-yl)propanal has a molecular weight of 156.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-thiaspiro[2.3]hexan-2-yl)propanal is sourced from PubChem (CID 84650442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).