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

C6H12O2S2 — CID 10329941

IUPAC3-methoxy-1,1-bis(methylsulfanyl)propan-2-one
SMILESCOCC(=O)C(SC)SC
InChIInChI=1S/C6H12O2S2/c1-8-4-5(7)6(9-2)10-3/h6H,4H2,1-3H3
InChIKeyZZURYQKSCFCUSO-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.25
Rot. Bonds5

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

3-methoxy-1,1-bis(methylsulfanyl)propan-2-one (PubChem CID 10329941) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one.

Molecular Properties

Compound Name3-methoxy-1,1-bis(methylsulfanyl)propan-2-one
PubChem CID10329941
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name3-methoxy-1,1-bis(methylsulfanyl)propan-2-one
SMILESCOCC(=O)C(SC)SC
InChIInChI=1S/C6H12O2S2/c1-8-4-5(7)6(9-2)10-3/h6H,4H2,1-3H3
InChIKeyZZURYQKSCFCUSO-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-Acetonyl O-ethyl dithiocarbonate
CID 10976063
3-Ethylsulfanyl-3-methoxybutan-2-one
CID 15473441
1,1-Dimethoxy-3,3-bis(methylsulfanyl)propan-2-one
CID 10058970
1-(1,3-Dithiolan-2-yl)-1-methoxypropan-2-one
CID 134985995
1-Methoxy-3-methylsulfanylpropan-2-one
CID 54180165
(3-Methoxy-2-oxopropyl)-dimethylsulfanium
CID 58905987
1-Ethylperoxy-3-methylsulfanylpropan-2-one
CID 88954900
1-[3-(Methyldisulfanyl)propoxy]propan-2-one
CID 134600077
O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate
CID 139444786
3-Methoxy-1,1,1-tris(methylsulfanyl)propan-2-one
CID 10331294
Methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate
CID 10397745
1-Methylsulfanyl-3-propan-2-yloxypropan-2-one
CID 79567144

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one?
The IUPAC name of 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one (CID 10329941) is 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one.
What is the SMILES notation for 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one?
The canonical SMILES for 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one is COCC(=O)C(SC)SC.
What is the InChIKey of 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one?
The InChIKey is ZZURYQKSCFCUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c1-8-4-5(7)6(9-2)10-3/h6H,4H2,1-3H3.
What are the key properties of 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one?
3-methoxy-1,1-bis(methylsulfanyl)propan-2-one has a molecular weight of 180.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,1-bis(methylsulfanyl)propan-2-one is sourced from PubChem (CID 10329941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).