2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde

C12H20O2S — CID 87465534

IUPAC2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde
SMILESO=CCC1(C2CCCCC2)COCCS1
InChIInChI=1S/C12H20O2S/c13-7-6-12(10-14-8-9-15-12)11-4-2-1-3-5-11/h7,11H,1-6,8-10H2
InChIKeyWBVLYRGZWXVWMB-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.66
Rot. Bonds3

About 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde

2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde (PubChem CID 87465534) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde
PubChem CID87465534
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde
SMILESO=CCC1(C2CCCCC2)COCCS1
InChIInChI=1S/C12H20O2S/c13-7-6-12(10-14-8-9-15-12)11-4-2-1-3-5-11/h7,11H,1-6,8-10H2
InChIKeyWBVLYRGZWXVWMB-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde?
The IUPAC name of 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde (CID 87465534) is 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde is O=CCC1(C2CCCCC2)COCCS1.
What is the InChIKey of 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde?
The InChIKey is WBVLYRGZWXVWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c13-7-6-12(10-14-8-9-15-12)11-4-2-1-3-5-11/h7,11H,1-6,8-10H2.
What are the key properties of 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde?
2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde 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 2-(3-cyclohexyl-1,4-oxathian-3-yl)acetaldehyde is sourced from PubChem (CID 87465534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).