3-methoxy-3-(thian-3-yl)propanal

C9H16O2S — CID 105443354

IUPAC3-methoxy-3-(thian-3-yl)propanal
SMILESCOC(CC=O)C1CCCSC1
InChIInChI=1S/C9H16O2S/c1-11-9(4-5-10)8-3-2-6-12-7-8/h5,8-9H,2-4,6-7H2,1H3
InChIKeyZXBGMKSKASDMFF-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.73
Rot. Bonds4

About 3-methoxy-3-(thian-3-yl)propanal

3-methoxy-3-(thian-3-yl)propanal (PubChem CID 105443354) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-methoxy-3-(thian-3-yl)propanal.

Molecular Properties

Compound Name3-methoxy-3-(thian-3-yl)propanal
PubChem CID105443354
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-methoxy-3-(thian-3-yl)propanal
SMILESCOC(CC=O)C1CCCSC1
InChIInChI=1S/C9H16O2S/c1-11-9(4-5-10)8-3-2-6-12-7-8/h5,8-9H,2-4,6-7H2,1H3
InChIKeyZXBGMKSKASDMFF-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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

4-Hydroxy-2,6-dimethyl-tetrahydro-thiopyran-3-carbaldehyde
CID 85865220
2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 11064712
2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332361
2-[(8R,10S,11S)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332365
2-[(8R,10R,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332989
2-(3-Methoxythian-3-yl)acetaldehyde
CID 105435939
2-Methoxy-2-(thian-3-yl)acetaldehyde
CID 105435942
2-(3-Ethoxythian-3-yl)acetaldehyde
CID 105443350
2-Ethoxy-2-(thian-3-yl)acetaldehyde
CID 105443353
3-Methoxy-3-(thian-3-yl)butanal
CID 105454882
3-Ethoxy-3-(thian-3-yl)propanal
CID 105454883
3-Ethoxy-3-(thian-3-yl)butanal
CID 105470492

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-(thian-3-yl)propanal?
The IUPAC name of 3-methoxy-3-(thian-3-yl)propanal (CID 105443354) is 3-methoxy-3-(thian-3-yl)propanal.
What is the SMILES notation for 3-methoxy-3-(thian-3-yl)propanal?
The canonical SMILES for 3-methoxy-3-(thian-3-yl)propanal is COC(CC=O)C1CCCSC1.
What is the InChIKey of 3-methoxy-3-(thian-3-yl)propanal?
The InChIKey is ZXBGMKSKASDMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-9(4-5-10)8-3-2-6-12-7-8/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 3-methoxy-3-(thian-3-yl)propanal?
3-methoxy-3-(thian-3-yl)propanal has a molecular weight of 188.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(thian-3-yl)propanal is sourced from PubChem (CID 105443354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).