2,6-bis(methylsulfanyl)oxane-3,5-dione

C7H10O3S2 — CID 70510553

IUPAC2,6-bis(methylsulfanyl)oxane-3,5-dione
SMILESCSC1OC(SC)C(=O)CC1=O
InChIInChI=1S/C7H10O3S2/c1-11-6-4(8)3-5(9)7(10-6)12-2/h6-7H,3H2,1-2H3
InChIKeyYJTABKBLAXZLAR-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.92
Rot. Bonds2

About 2,6-bis(methylsulfanyl)oxane-3,5-dione

2,6-bis(methylsulfanyl)oxane-3,5-dione (PubChem CID 70510553) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2,6-bis(methylsulfanyl)oxane-3,5-dione.

Molecular Properties

Compound Name2,6-bis(methylsulfanyl)oxane-3,5-dione
PubChem CID70510553
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Name2,6-bis(methylsulfanyl)oxane-3,5-dione
SMILESCSC1OC(SC)C(=O)CC1=O
InChIInChI=1S/C7H10O3S2/c1-11-6-4(8)3-5(9)7(10-6)12-2/h6-7H,3H2,1-2H3
InChIKeyYJTABKBLAXZLAR-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methylsulfanyl)oxane-3,5-dione?
The IUPAC name of 2,6-bis(methylsulfanyl)oxane-3,5-dione (CID 70510553) is 2,6-bis(methylsulfanyl)oxane-3,5-dione.
What is the SMILES notation for 2,6-bis(methylsulfanyl)oxane-3,5-dione?
The canonical SMILES for 2,6-bis(methylsulfanyl)oxane-3,5-dione is CSC1OC(SC)C(=O)CC1=O.
What is the InChIKey of 2,6-bis(methylsulfanyl)oxane-3,5-dione?
The InChIKey is YJTABKBLAXZLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S2/c1-11-6-4(8)3-5(9)7(10-6)12-2/h6-7H,3H2,1-2H3.
What are the key properties of 2,6-bis(methylsulfanyl)oxane-3,5-dione?
2,6-bis(methylsulfanyl)oxane-3,5-dione has a molecular weight of 206.29 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methylsulfanyl)oxane-3,5-dione is sourced from PubChem (CID 70510553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).