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

C7H14O3S2 — CID 10058970

IUPAC1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one
SMILESCOC(OC)C(=O)C(SC)SC
InChIInChI=1S/C7H14O3S2/c1-9-6(10-2)5(8)7(11-3)12-4/h6-7H,1-4H3
InChIKeyCUYGCKKHEVWDEN-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.23
Rot. Bonds6

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

1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one (PubChem CID 10058970) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one
PubChem CID10058970
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC Name1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one
SMILESCOC(OC)C(=O)C(SC)SC
InChIInChI=1S/C7H14O3S2/c1-9-6(10-2)5(8)7(11-3)12-4/h6-7H,1-4H3
InChIKeyCUYGCKKHEVWDEN-UHFFFAOYSA-N
XLogP1.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.23
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
1,1-Dimethoxy-4,4-bis(methylsulfanyl)butan-2-one
CID 123651540
3,3-Dimethoxy-1,1,1-tris(methylsulfanyl)propan-2-one
CID 10244158
O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate
CID 24824559

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one?
The IUPAC name of 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one (CID 10058970) is 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one.
What is the SMILES notation for 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one?
The canonical SMILES for 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one is COC(OC)C(=O)C(SC)SC.
What is the InChIKey of 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one?
The InChIKey is CUYGCKKHEVWDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-9-6(10-2)5(8)7(11-3)12-4/h6-7H,1-4H3.
What are the key properties of 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one?
1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one has a molecular weight of 210.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3,3-bis(methylsulfanyl)propan-2-one is sourced from PubChem (CID 10058970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).