2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal

C12H20O2S — CID 79922835

IUPAC2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal
SMILESCC(C=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20O2S/c1-10(8-13)6-11-2-4-14-12(7-11)3-5-15-9-12/h8,10-11H,2-7,9H2,1H3
InChIKeyVMTDRRVDIQUIMN-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.51
Rot. Bonds3

About 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal

2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal (PubChem CID 79922835) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal.

Molecular Properties

Compound Name2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal
PubChem CID79922835
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal
SMILESCC(C=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20O2S/c1-10(8-13)6-11-2-4-14-12(7-11)3-5-15-9-12/h8,10-11H,2-7,9H2,1H3
InChIKeyVMTDRRVDIQUIMN-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal?
The IUPAC name of 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal (CID 79922835) is 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal.
What is the SMILES notation for 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal?
The canonical SMILES for 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal is CC(C=O)CC1CCOC2(CCSC2)C1.
What is the InChIKey of 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal?
The InChIKey is VMTDRRVDIQUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-10(8-13)6-11-2-4-14-12(7-11)3-5-15-9-12/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal?
2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal has a molecular weight of 228.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal is sourced from PubChem (CID 79922835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).