2-(3-methoxythian-3-yl)acetaldehyde

C8H14O2S — CID 105435939

IUPAC2-(3-methoxythian-3-yl)acetaldehyde
SMILESCOC1(CC=O)CCCSC1
InChIInChI=1S/C8H14O2S/c1-10-8(4-5-9)3-2-6-11-7-8/h5H,2-4,6-7H2,1H3
InChIKeySSWUULBWXPGWEG-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.49
Rot. Bonds3

About 2-(3-methoxythian-3-yl)acetaldehyde

2-(3-methoxythian-3-yl)acetaldehyde (PubChem CID 105435939) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-(3-methoxythian-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methoxythian-3-yl)acetaldehyde
PubChem CID105435939
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-(3-methoxythian-3-yl)acetaldehyde
SMILESCOC1(CC=O)CCCSC1
InChIInChI=1S/C8H14O2S/c1-10-8(4-5-9)3-2-6-11-7-8/h5H,2-4,6-7H2,1H3
InChIKeySSWUULBWXPGWEG-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde
CID 105476097
2-(4-methoxyoxan-4-yl)acetaldehyde
CID 105430923
(4-methoxythiepan-4-yl)methanamine
CID 105436308
2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde
CID 105437470
(1-methoxycyclobutyl)methanamine
CID 66072375
4-(6-chloropyridazin-3-yl)-N-[(3-methoxythian-3-yl)methyl]butanamide
CID 167959848
N-[(3-methoxythiolan-3-yl)methyl]cyclobutanecarboxamide
CID 90584231
3-(ethenoxymethyl)-3-methylthiane
CID 176604505
1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one
CID 103556880
N-(2-methoxyethyl)-N'-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584430
1-methoxy-1-propylcyclobutane
CID 118668756
3-(2-methoxyethylamino)thiane-3-carbonitrile
CID 62872774

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxythian-3-yl)acetaldehyde?
The IUPAC name of 2-(3-methoxythian-3-yl)acetaldehyde (CID 105435939) is 2-(3-methoxythian-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methoxythian-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-methoxythian-3-yl)acetaldehyde is COC1(CC=O)CCCSC1.
What is the InChIKey of 2-(3-methoxythian-3-yl)acetaldehyde?
The InChIKey is SSWUULBWXPGWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-8(4-5-9)3-2-6-11-7-8/h5H,2-4,6-7H2,1H3.
What are the key properties of 2-(3-methoxythian-3-yl)acetaldehyde?
2-(3-methoxythian-3-yl)acetaldehyde has a molecular weight of 174.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxythian-3-yl)acetaldehyde is sourced from PubChem (CID 105435939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).