3-ethoxy-3-(thian-3-yl)propanal

C10H18O2S — CID 105454883

IUPAC3-ethoxy-3-(thian-3-yl)propanal
SMILESCCOC(CC=O)C1CCCSC1
InChIInChI=1S/C10H18O2S/c1-2-12-10(5-6-11)9-4-3-7-13-8-9/h6,9-10H,2-5,7-8H2,1H3
InChIKeyWOBZWAJQYSFGBS-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.12
Rot. Bonds5

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

3-ethoxy-3-(thian-3-yl)propanal (PubChem CID 105454883) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-ethoxy-3-(thian-3-yl)propanal.

Molecular Properties

Compound Name3-ethoxy-3-(thian-3-yl)propanal
PubChem CID105454883
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-ethoxy-3-(thian-3-yl)propanal
SMILESCCOC(CC=O)C1CCCSC1
InChIInChI=1S/C10H18O2S/c1-2-12-10(5-6-11)9-4-3-7-13-8-9/h6,9-10H,2-5,7-8H2,1H3
InChIKeyWOBZWAJQYSFGBS-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.12
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-(2-Propan-2-ylsulfanyloxan-2-yl)acetaldehyde
CID 87621030
3-[2-Methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal
CID 170318571
3-[2-Methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal
CID 170318577
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-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 102483779
2-(3-Methoxythian-3-yl)acetaldehyde
CID 105435939
2-(3-Ethoxythian-3-yl)acetaldehyde
CID 105443350
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 3-ethoxy-3-(thian-3-yl)propanal?
The IUPAC name of 3-ethoxy-3-(thian-3-yl)propanal (CID 105454883) is 3-ethoxy-3-(thian-3-yl)propanal.
What is the SMILES notation for 3-ethoxy-3-(thian-3-yl)propanal?
The canonical SMILES for 3-ethoxy-3-(thian-3-yl)propanal is CCOC(CC=O)C1CCCSC1.
What is the InChIKey of 3-ethoxy-3-(thian-3-yl)propanal?
The InChIKey is WOBZWAJQYSFGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-12-10(5-6-11)9-4-3-7-13-8-9/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 3-ethoxy-3-(thian-3-yl)propanal?
3-ethoxy-3-(thian-3-yl)propanal has a molecular weight of 202.32 g/mol, XLogP of 2.12, 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)propanal is sourced from PubChem (CID 105454883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).