ethylsulfanyl(methylsulfanyl)methanone

C4H8OS2 — CID 12718954

IUPACethylsulfanyl(methylsulfanyl)methanone
SMILESCCSC(=O)SC
InChIInChI=1S/C4H8OS2/c1-3-7-4(5)6-2/h3H2,1-2H3
InChIKeyZBQVEDZPGKJKDV-UHFFFAOYSA-N
MW136.24 g/mol
LogP2.22
Rot. Bonds1

About ethylsulfanyl(methylsulfanyl)methanone

ethylsulfanyl(methylsulfanyl)methanone (PubChem CID 12718954) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is ethylsulfanyl(methylsulfanyl)methanone.

Molecular Properties

Compound Nameethylsulfanyl(methylsulfanyl)methanone
PubChem CID12718954
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Nameethylsulfanyl(methylsulfanyl)methanone
SMILESCCSC(=O)SC
InChIInChI=1S/C4H8OS2/c1-3-7-4(5)6-2/h3H2,1-2H3
InChIKeyZBQVEDZPGKJKDV-UHFFFAOYSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl(methylsulfanyl)methanone?
The IUPAC name of ethylsulfanyl(methylsulfanyl)methanone (CID 12718954) is ethylsulfanyl(methylsulfanyl)methanone.
What is the SMILES notation for ethylsulfanyl(methylsulfanyl)methanone?
The canonical SMILES for ethylsulfanyl(methylsulfanyl)methanone is CCSC(=O)SC.
What is the InChIKey of ethylsulfanyl(methylsulfanyl)methanone?
The InChIKey is ZBQVEDZPGKJKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-3-7-4(5)6-2/h3H2,1-2H3.
What are the key properties of ethylsulfanyl(methylsulfanyl)methanone?
ethylsulfanyl(methylsulfanyl)methanone has a molecular weight of 136.24 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl(methylsulfanyl)methanone is sourced from PubChem (CID 12718954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).