1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone

C6H10O2S — CID 56615143

IUPAC1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone
SMILESCC=S(C(C)=O)C(C)=O
InChIInChI=1S/C6H10O2S/c1-4-9(5(2)7)6(3)8/h4H,1-3H3
InChIKeyKVTSOOLBKXXEBC-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.17
Rot. Bonds

About 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone

1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone (PubChem CID 56615143) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone.

Molecular Properties

Compound Name1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone
PubChem CID56615143
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone
SMILESCC=S(C(C)=O)C(C)=O
InChIInChI=1S/C6H10O2S/c1-4-9(5(2)7)6(3)8/h4H,1-3H3
InChIKeyKVTSOOLBKXXEBC-UHFFFAOYSA-N
XLogP1.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone?
The IUPAC name of 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone (CID 56615143) is 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone.
What is the SMILES notation for 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone?
The canonical SMILES for 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone is CC=S(C(C)=O)C(C)=O.
What is the InChIKey of 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone?
The InChIKey is KVTSOOLBKXXEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4-9(5(2)7)6(3)8/h4H,1-3H3.
What are the key properties of 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone?
1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone has a molecular weight of 146.21 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl(ethylidene)-λ4-sulfanyl]ethanone is sourced from PubChem (CID 56615143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).