3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one

C8H16O3S3 — CID 10244158

IUPAC3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one
SMILESCOC(OC)C(=O)C(SC)(SC)SC
InChIInChI=1S/C8H16O3S3/c1-10-7(11-2)6(9)8(12-3,13-4)14-5/h7H,1-5H3
InChIKeyMNTIJELADSQWIO-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.92
Rot. Bonds7

About 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one

3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one (PubChem CID 10244158) has the molecular formula C8H16O3S3 and a molecular weight of 256.41 g/mol. Its IUPAC name is 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one.

Molecular Properties

Compound Name3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one
PubChem CID10244158
Molecular FormulaC8H16O3S3
Molecular Weight256.41 g/mol
Exact Mass256.03
IUPAC Name3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one
SMILESCOC(OC)C(=O)C(SC)(SC)SC
InChIInChI=1S/C8H16O3S3/c1-10-7(11-2)6(9)8(12-3,13-4)14-5/h7H,1-5H3
InChIKeyMNTIJELADSQWIO-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one?
The IUPAC name of 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one (CID 10244158) is 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one.
What is the SMILES notation for 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one?
The canonical SMILES for 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one is COC(OC)C(=O)C(SC)(SC)SC.
What is the InChIKey of 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one?
The InChIKey is MNTIJELADSQWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S3/c1-10-7(11-2)6(9)8(12-3,13-4)14-5/h7H,1-5H3.
What are the key properties of 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one?
3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one has a molecular weight of 256.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one is sourced from PubChem (CID 10244158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).