2-(3-ethoxythian-3-yl)acetaldehyde

C9H16O2S — CID 105443350

IUPAC2-(3-ethoxythian-3-yl)acetaldehyde
SMILESCCOC1(CC=O)CCCSC1
InChIInChI=1S/C9H16O2S/c1-2-11-9(5-6-10)4-3-7-12-8-9/h6H,2-5,7-8H2,1H3
InChIKeyNMIWCHNRXBLWTC-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.88
Rot. Bonds4

About 2-(3-ethoxythian-3-yl)acetaldehyde

2-(3-ethoxythian-3-yl)acetaldehyde (PubChem CID 105443350) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-(3-ethoxythian-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-ethoxythian-3-yl)acetaldehyde
PubChem CID105443350
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-(3-ethoxythian-3-yl)acetaldehyde
SMILESCCOC1(CC=O)CCCSC1
InChIInChI=1S/C9H16O2S/c1-2-11-9(5-6-10)4-3-7-12-8-9/h6H,2-5,7-8H2,1H3
InChIKeyNMIWCHNRXBLWTC-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.88
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-(4-Methoxythian-4-yl)acetaldehyde
CID 105435943
2-(4-Methoxythiepan-4-yl)acetaldehyde
CID 105443349
2-(4-Ethoxythian-4-yl)acetaldehyde
CID 105443351
3-Methoxy-3-(thian-3-yl)propanal
CID 105443354
2-(4-Ethoxythiepan-4-yl)acetaldehyde
CID 105454880
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
2-(3-Methoxy-1,1-dioxothian-3-yl)acetaldehyde
CID 105458999
3-Ethoxy-3-(thian-3-yl)butanal
CID 105470492
2-(3-Ethoxy-1,1-dioxothian-3-yl)acetaldehyde
CID 105476098

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxythian-3-yl)acetaldehyde?
The IUPAC name of 2-(3-ethoxythian-3-yl)acetaldehyde (CID 105443350) is 2-(3-ethoxythian-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-ethoxythian-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-ethoxythian-3-yl)acetaldehyde is CCOC1(CC=O)CCCSC1.
What is the InChIKey of 2-(3-ethoxythian-3-yl)acetaldehyde?
The InChIKey is NMIWCHNRXBLWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-11-9(5-6-10)4-3-7-12-8-9/h6H,2-5,7-8H2,1H3.
What are the key properties of 2-(3-ethoxythian-3-yl)acetaldehyde?
2-(3-ethoxythian-3-yl)acetaldehyde has a molecular weight of 188.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxythian-3-yl)acetaldehyde is sourced from PubChem (CID 105443350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).