3-(3-oxo-1,4-dithiepan-2-yl)propanal

C8H12O2S2 — CID 583381

IUPAC3-(3-oxo-1,4-dithiepan-2-yl)propanal
SMILESO=CCCC1SCCCSC1=O
InChIInChI=1S/C8H12O2S2/c9-4-1-3-7-8(10)12-6-2-5-11-7/h4,7H,1-3,5-6H2
InChIKeyJHJFRZAJKLZPQZ-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.73
Rot. Bonds3

About 3-(3-oxo-1,4-dithiepan-2-yl)propanal

3-(3-oxo-1,4-dithiepan-2-yl)propanal (PubChem CID 583381) has the molecular formula C8H12O2S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-(3-oxo-1,4-dithiepan-2-yl)propanal.

Molecular Properties

Compound Name3-(3-oxo-1,4-dithiepan-2-yl)propanal
PubChem CID583381
Molecular FormulaC8H12O2S2
Molecular Weight204.32 g/mol
Exact Mass204.03
IUPAC Name3-(3-oxo-1,4-dithiepan-2-yl)propanal
SMILESO=CCCC1SCCCSC1=O
InChIInChI=1S/C8H12O2S2/c9-4-1-3-7-8(10)12-6-2-5-11-7/h4,7H,1-3,5-6H2
InChIKeyJHJFRZAJKLZPQZ-UHFFFAOYSA-N
XLogP1.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-dithiepan-2-yl)propanal?
The IUPAC name of 3-(3-oxo-1,4-dithiepan-2-yl)propanal (CID 583381) is 3-(3-oxo-1,4-dithiepan-2-yl)propanal.
What is the SMILES notation for 3-(3-oxo-1,4-dithiepan-2-yl)propanal?
The canonical SMILES for 3-(3-oxo-1,4-dithiepan-2-yl)propanal is O=CCCC1SCCCSC1=O.
What is the InChIKey of 3-(3-oxo-1,4-dithiepan-2-yl)propanal?
The InChIKey is JHJFRZAJKLZPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S2/c9-4-1-3-7-8(10)12-6-2-5-11-7/h4,7H,1-3,5-6H2.
What are the key properties of 3-(3-oxo-1,4-dithiepan-2-yl)propanal?
3-(3-oxo-1,4-dithiepan-2-yl)propanal has a molecular weight of 204.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-dithiepan-2-yl)propanal is sourced from PubChem (CID 583381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).