3-acetylthian-2-one

C7H10O2S — CID 130026618

IUPAC3-acetylthian-2-one
SMILESCC(=O)C1CCCSC1=O
InChIInChI=1S/C7H10O2S/c1-5(8)6-3-2-4-10-7(6)9/h6H,2-4H2,1H3
InChIKeySODLWOAYEVXVMZ-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.25
Rot. Bonds1

About 3-acetylthian-2-one

3-acetylthian-2-one (PubChem CID 130026618) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3-acetylthian-2-one.

Molecular Properties

Compound Name3-acetylthian-2-one
PubChem CID130026618
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3-acetylthian-2-one
SMILESCC(=O)C1CCCSC1=O
InChIInChI=1S/C7H10O2S/c1-5(8)6-3-2-4-10-7(6)9/h6H,2-4H2,1H3
InChIKeySODLWOAYEVXVMZ-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylthian-2-one?
The IUPAC name of 3-acetylthian-2-one (CID 130026618) is 3-acetylthian-2-one.
What is the SMILES notation for 3-acetylthian-2-one?
The canonical SMILES for 3-acetylthian-2-one is CC(=O)C1CCCSC1=O.
What is the InChIKey of 3-acetylthian-2-one?
The InChIKey is SODLWOAYEVXVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-5(8)6-3-2-4-10-7(6)9/h6H,2-4H2,1H3.
What are the key properties of 3-acetylthian-2-one?
3-acetylthian-2-one has a molecular weight of 158.22 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylthian-2-one is sourced from PubChem (CID 130026618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).