2-acetyl-2-sulfanylbutanedial

C6H8O3S — CID 18515406

IUPAC2-acetyl-2-sulfanylbutanedial
SMILESCC(=O)C(S)(C=O)CC=O
InChIInChI=1S/C6H8O3S/c1-5(9)6(10,4-8)2-3-7/h3-4,10H,2H2,1H3
InChIKeyWAJRMWSIGRWLAI-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.03
Rot. Bonds4

About 2-acetyl-2-sulfanylbutanedial

2-acetyl-2-sulfanylbutanedial (PubChem CID 18515406) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 2-acetyl-2-sulfanylbutanedial.

Molecular Properties

Compound Name2-acetyl-2-sulfanylbutanedial
PubChem CID18515406
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name2-acetyl-2-sulfanylbutanedial
SMILESCC(=O)C(S)(C=O)CC=O
InChIInChI=1S/C6H8O3S/c1-5(9)6(10,4-8)2-3-7/h3-4,10H,2H2,1H3
InChIKeyWAJRMWSIGRWLAI-UHFFFAOYSA-N
XLogP0.03
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-sulfanylbutanedial?
The IUPAC name of 2-acetyl-2-sulfanylbutanedial (CID 18515406) is 2-acetyl-2-sulfanylbutanedial.
What is the SMILES notation for 2-acetyl-2-sulfanylbutanedial?
The canonical SMILES for 2-acetyl-2-sulfanylbutanedial is CC(=O)C(S)(C=O)CC=O.
What is the InChIKey of 2-acetyl-2-sulfanylbutanedial?
The InChIKey is WAJRMWSIGRWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-5(9)6(10,4-8)2-3-7/h3-4,10H,2H2,1H3.
What are the key properties of 2-acetyl-2-sulfanylbutanedial?
2-acetyl-2-sulfanylbutanedial has a molecular weight of 160.19 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-sulfanylbutanedial is sourced from PubChem (CID 18515406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).