2-methoxy-2-(thian-3-yl)acetaldehyde

C8H14O2S — CID 105435942

IUPAC2-methoxy-2-(thian-3-yl)acetaldehyde
SMILESCOC(C=O)C1CCCSC1
InChIInChI=1S/C8H14O2S/c1-10-8(5-9)7-3-2-4-11-6-7/h5,7-8H,2-4,6H2,1H3
InChIKeyIUSADCQHNCKMBU-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.34
Rot. Bonds3

About 2-methoxy-2-(thian-3-yl)acetaldehyde

2-methoxy-2-(thian-3-yl)acetaldehyde (PubChem CID 105435942) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-methoxy-2-(thian-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-methoxy-2-(thian-3-yl)acetaldehyde
PubChem CID105435942
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-methoxy-2-(thian-3-yl)acetaldehyde
SMILESCOC(C=O)C1CCCSC1
InChIInChI=1S/C8H14O2S/c1-10-8(5-9)7-3-2-4-11-6-7/h5,7-8H,2-4,6H2,1H3
InChIKeyIUSADCQHNCKMBU-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.34
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

(5-Ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate
CID 170320627
3-Methyl-1-(1,4-oxathian-2-yl)pentan-1-one
CID 79965350
2-Methyl-1-(1,4-oxathian-2-yl)butan-1-one
CID 79966215
2-Ethyl-1-(1,4-oxathian-2-yl)butan-1-one
CID 80088795
3-Ethyl-1-(1,4-oxathian-2-yl)pentan-1-one
CID 82920108
1-Ethoxy-3-(thian-4-yl)propan-2-one
CID 105114769
1-Propoxy-3-(thian-4-yl)propan-2-one
CID 105114940
1-Methoxy-3-(thian-4-yl)propan-2-one
CID 105115093
1-Propan-2-yloxy-3-(thian-4-yl)propan-2-one
CID 105117159
2-Methoxy-2-(thian-3-yl)propanal
CID 105443352
2-Ethoxy-2-(thian-3-yl)acetaldehyde
CID 105443353
3-Methoxy-3-(thian-3-yl)propanal
CID 105443354

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(thian-3-yl)acetaldehyde?
The IUPAC name of 2-methoxy-2-(thian-3-yl)acetaldehyde (CID 105435942) is 2-methoxy-2-(thian-3-yl)acetaldehyde.
What is the SMILES notation for 2-methoxy-2-(thian-3-yl)acetaldehyde?
The canonical SMILES for 2-methoxy-2-(thian-3-yl)acetaldehyde is COC(C=O)C1CCCSC1.
What is the InChIKey of 2-methoxy-2-(thian-3-yl)acetaldehyde?
The InChIKey is IUSADCQHNCKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-8(5-9)7-3-2-4-11-6-7/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 2-methoxy-2-(thian-3-yl)acetaldehyde?
2-methoxy-2-(thian-3-yl)acetaldehyde has a molecular weight of 174.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(thian-3-yl)acetaldehyde is sourced from PubChem (CID 105435942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).