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

C7H14O2S3 — CID 10331294

IUPAC3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one
SMILESCOCC(=O)C(SC)(SC)SC
InChIInChI=1S/C7H14O2S3/c1-9-5-6(8)7(10-2,11-3)12-4/h5H2,1-4H3
InChIKeyHASZNFSGUJHJEF-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.94
Rot. Bonds6

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

3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one (PubChem CID 10331294) has the molecular formula C7H14O2S3 and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one.

Molecular Properties

Compound Name3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one
PubChem CID10331294
Molecular FormulaC7H14O2S3
Molecular Weight226.39 g/mol
Exact Mass226.02
IUPAC Name3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one
SMILESCOCC(=O)C(SC)(SC)SC
InChIInChI=1S/C7H14O2S3/c1-9-5-6(8)7(10-2,11-3)12-4/h5H2,1-4H3
InChIKeyHASZNFSGUJHJEF-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.94
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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Related Compounds

3-Methoxy-1,1-bis(methylsulfanyl)propan-2-one
CID 10329941
1-Methoxy-3-methylsulfanylpropan-2-one
CID 54180165
(3-Methoxy-2-oxopropyl)-dimethylsulfanium
CID 58905987
O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate
CID 139444786
S-methyl 3-methoxy-2-oxopropanethioate
CID 15272921
1-Methylsulfanyl-3-propan-2-yloxypropan-2-one
CID 79567144
1-Methylsulfanyl-3-propoxypropan-2-one
CID 79567145
1-Ethoxy-3-ethylsulfanylpropan-2-one
CID 79567290
1-Methoxy-3-propylsulfanylpropan-2-one
CID 79567427
1-Methoxy-3-propan-2-ylsulfanylpropan-2-one
CID 79567563
1-Ethoxy-3-methylsulfanylpropan-2-one
CID 79577447
1-Ethylsulfanyl-3-methoxypropan-2-one
CID 79577448

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one?
The IUPAC name of 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one (CID 10331294) is 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one.
What is the SMILES notation for 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one?
The canonical SMILES for 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one is COCC(=O)C(SC)(SC)SC.
What is the InChIKey of 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one?
The InChIKey is HASZNFSGUJHJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S3/c1-9-5-6(8)7(10-2,11-3)12-4/h5H2,1-4H3.
What are the key properties of 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one?
3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one has a molecular weight of 226.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,1,1-tris(methylsulfanyl)propan-2-one is sourced from PubChem (CID 10331294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).