2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde

C9H16O4S — CID 105476097

IUPAC2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde
SMILESCOC1(CC=O)CCCS(=O)(=O)CC1
InChIInChI=1S/C9H16O4S/c1-13-9(4-6-10)3-2-7-14(11,12)8-5-9/h6H,2-5,7-8H2,1H3
InChIKeyYDHQCYSLTJULGG-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.56
Rot. Bonds3

About 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde

2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde (PubChem CID 105476097) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde
PubChem CID105476097
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde
SMILESCOC1(CC=O)CCCS(=O)(=O)CC1
InChIInChI=1S/C9H16O4S/c1-13-9(4-6-10)3-2-7-14(11,12)8-5-9/h6H,2-5,7-8H2,1H3
InChIKeyYDHQCYSLTJULGG-UHFFFAOYSA-N
XLogP0.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde
CID 105437470
4-methoxy-1,1-dioxothiepane-4-carbaldehyde
CID 105458997
2-(4-methoxyoxan-4-yl)acetaldehyde
CID 105430923
2-(3-methoxythian-3-yl)acetaldehyde
CID 105435939
(3-ethoxy-1,1-dioxothian-3-yl)methanamine
CID 66071537
methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate
CID 115041474
(1-methoxycyclobutyl)methanamine
CID 66072375
1-ethyl-1-methoxycyclohexane
CID 21039859
1-methoxy-2-(2-methoxyethoxy)ethane;thiolane 1,1-dioxide
CID 70485099
[4-(methoxymethyl)-1,1-dioxothian-4-yl]methanamine
CID 115025405
methoxyethane;1-(2-oxoethyl)cyclohexane-1-carbaldehyde
CID 153333487
1-(bromomethyl)-1-methoxycycloheptane
CID 62113509

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde?
The IUPAC name of 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde (CID 105476097) is 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde.
What is the SMILES notation for 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde?
The canonical SMILES for 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde is COC1(CC=O)CCCS(=O)(=O)CC1.
What is the InChIKey of 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde?
The InChIKey is YDHQCYSLTJULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-13-9(4-6-10)3-2-7-14(11,12)8-5-9/h6H,2-5,7-8H2,1H3.
What are the key properties of 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde?
2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde has a molecular weight of 220.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde is sourced from PubChem (CID 105476097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).