1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one

C8H16O3S2 — CID 123651540

IUPAC1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one
SMILESCOC(OC)C(=O)CC(SC)SC
InChIInChI=1S/C8H16O3S2/c1-10-8(11-2)6(9)5-7(12-3)13-4/h7-8H,5H2,1-4H3
InChIKeyZGQPEQBJBRIQTL-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.62
Rot. Bonds7

About 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one

1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one (PubChem CID 123651540) has the molecular formula C8H16O3S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one
PubChem CID123651540
Molecular FormulaC8H16O3S2
Molecular Weight224.35 g/mol
Exact Mass224.05
IUPAC Name1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one
SMILESCOC(OC)C(=O)CC(SC)SC
InChIInChI=1S/C8H16O3S2/c1-10-8(11-2)6(9)5-7(12-3)13-4/h7-8H,5H2,1-4H3
InChIKeyZGQPEQBJBRIQTL-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one?
The IUPAC name of 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one (CID 123651540) is 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one.
What is the SMILES notation for 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one?
The canonical SMILES for 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one is COC(OC)C(=O)CC(SC)SC.
What is the InChIKey of 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one?
The InChIKey is ZGQPEQBJBRIQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S2/c1-10-8(11-2)6(9)5-7(12-3)13-4/h7-8H,5H2,1-4H3.
What are the key properties of 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one?
1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-4,4-bis(methylsulfanyl)butan-2-one is sourced from PubChem (CID 123651540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).