2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde

C14H18O3S — CID 115049571

IUPAC2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde
SMILESCC(c1ccccc1C=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C14H18O3S/c1-11(13-6-4-8-18(16,17)10-13)14-7-3-2-5-12(14)9-15/h2-3,5,7,9,11,13H,4,6,8,10H2,1H3
InChIKeyKHVHRVMTDRPNJO-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.43
Rot. Bonds3

About 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde

2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde (PubChem CID 115049571) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde.

Molecular Properties

Compound Name2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde
PubChem CID115049571
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde
SMILESCC(c1ccccc1C=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C14H18O3S/c1-11(13-6-4-8-18(16,17)10-13)14-7-3-2-5-12(14)9-15/h2-3,5,7,9,11,13H,4,6,8,10H2,1H3
InChIKeyKHVHRVMTDRPNJO-UHFFFAOYSA-N
XLogP2.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.43
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-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine
CID 115049800
2-[cyclopropyl(fluoro)methyl]benzaldehyde
CID 115015123
[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol
CID 115050236
1-(1,1-dioxothian-3-yl)ethanamine
CID 66436765
2-(2,4-dimethylpentan-3-yl)benzaldehyde
CID 21290471
2-[(1R)-1-cyclobutylethyl]-6-propan-2-ylphenol;ethane
CID 144742888
2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde
CID 115031452
1-cyclobutylethylbenzene
CID 22024745
2-(1-cyclohexylethyl)benzoic acid
CID 115038988
1-(1,1-dioxothian-3-yl)-N,2-dimethylpropan-1-amine
CID 79299591
1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
CID 115049569
1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050015

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde?
The IUPAC name of 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde (CID 115049571) is 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde.
What is the SMILES notation for 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde?
The canonical SMILES for 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde is CC(c1ccccc1C=O)C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde?
The InChIKey is KHVHRVMTDRPNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(13-6-4-8-18(16,17)10-13)14-7-3-2-5-12(14)9-15/h2-3,5,7,9,11,13H,4,6,8,10H2,1H3.
What are the key properties of 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde?
2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde has a molecular weight of 266.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde is sourced from PubChem (CID 115049571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).