3-ethoxy-3-(thian-3-yl)butanal

C11H20O2S — CID 105470492

IUPAC3-ethoxy-3-(thian-3-yl)butanal
SMILESCCOC(C)(CC=O)C1CCCSC1
InChIInChI=1S/C11H20O2S/c1-3-13-11(2,6-7-12)10-5-4-8-14-9-10/h7,10H,3-6,8-9H2,1-2H3
InChIKeyVOPSLQYVMPNGJF-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.51
Rot. Bonds5

About 3-ethoxy-3-(thian-3-yl)butanal

3-ethoxy-3-(thian-3-yl)butanal (PubChem CID 105470492) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-ethoxy-3-(thian-3-yl)butanal.

Molecular Properties

Compound Name3-ethoxy-3-(thian-3-yl)butanal
PubChem CID105470492
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name3-ethoxy-3-(thian-3-yl)butanal
SMILESCCOC(C)(CC=O)C1CCCSC1
InChIInChI=1S/C11H20O2S/c1-3-13-11(2,6-7-12)10-5-4-8-14-9-10/h7,10H,3-6,8-9H2,1-2H3
InChIKeyVOPSLQYVMPNGJF-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
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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Related Compounds

2-(3-Methoxythian-3-yl)acetaldehyde
CID 105435939
2-(3-Ethoxythian-3-yl)acetaldehyde
CID 105443350
2-Methoxy-2-(thian-3-yl)propanal
CID 105443352
3-Methoxy-3-(thian-3-yl)propanal
CID 105443354
2-Ethoxy-2-(thian-3-yl)propanal
CID 105454881
3-Methoxy-3-(thian-3-yl)butanal
CID 105454882
3-Ethoxy-3-(thian-3-yl)propanal
CID 105454883
3-(1,1-Dioxothian-3-yl)-3-methoxybutanal
CID 105494896
3-(1,1-Dioxothian-3-yl)-3-ethoxypropanal
CID 105494897
3-(1,1-Dioxothian-3-yl)-3-ethoxybutanal
CID 105507793
3-Methoxy-3-(thian-4-yl)propanal
CID 115017667
3-Methoxy-3-(thian-4-yl)butanal
CID 115022749

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-(thian-3-yl)butanal?
The IUPAC name of 3-ethoxy-3-(thian-3-yl)butanal (CID 105470492) is 3-ethoxy-3-(thian-3-yl)butanal.
What is the SMILES notation for 3-ethoxy-3-(thian-3-yl)butanal?
The canonical SMILES for 3-ethoxy-3-(thian-3-yl)butanal is CCOC(C)(CC=O)C1CCCSC1.
What is the InChIKey of 3-ethoxy-3-(thian-3-yl)butanal?
The InChIKey is VOPSLQYVMPNGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-13-11(2,6-7-12)10-5-4-8-14-9-10/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 3-ethoxy-3-(thian-3-yl)butanal?
3-ethoxy-3-(thian-3-yl)butanal has a molecular weight of 216.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-(thian-3-yl)butanal is sourced from PubChem (CID 105470492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).