(3R,5S)-3,5-dimethyldithian-4-one

C6H10OS2 — CID 91750208

IUPAC(3R,5S)-3,5-dimethyldithian-4-one
SMILESC[C@@H]1CSS[C@H](C)C1=O
InChIInChI=1S/C6H10OS2/c1-4-3-8-9-5(2)6(4)7/h4-5H,3H2,1-2H3/t4-,5-/m1/s1
InChIKeySSIXEKSDRWGGOH-RFZPGFLSSA-N
MW162.28 g/mol
LogP1.98
Rot. Bonds

About (3R,5S)-3,5-dimethyldithian-4-one

(3R,5S)-3,5-dimethyldithian-4-one (PubChem CID 91750208) has the molecular formula C6H10OS2 and a molecular weight of 162.28 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyldithian-4-one.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyldithian-4-one
PubChem CID91750208
Molecular FormulaC6H10OS2
Molecular Weight162.28 g/mol
Exact Mass162.02
IUPAC Name(3R,5S)-3,5-dimethyldithian-4-one
SMILESC[C@@H]1CSS[C@H](C)C1=O
InChIInChI=1S/C6H10OS2/c1-4-3-8-9-5(2)6(4)7/h4-5H,3H2,1-2H3/t4-,5-/m1/s1
InChIKeySSIXEKSDRWGGOH-RFZPGFLSSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyldithian-4-one?
The IUPAC name of (3R,5S)-3,5-dimethyldithian-4-one (CID 91750208) is (3R,5S)-3,5-dimethyldithian-4-one.
What is the SMILES notation for (3R,5S)-3,5-dimethyldithian-4-one?
The canonical SMILES for (3R,5S)-3,5-dimethyldithian-4-one is C[C@@H]1CSS[C@H](C)C1=O.
What is the InChIKey of (3R,5S)-3,5-dimethyldithian-4-one?
The InChIKey is SSIXEKSDRWGGOH-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H10OS2/c1-4-3-8-9-5(2)6(4)7/h4-5H,3H2,1-2H3/t4-,5-/m1/s1.
What are the key properties of (3R,5S)-3,5-dimethyldithian-4-one?
(3R,5S)-3,5-dimethyldithian-4-one has a molecular weight of 162.28 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyldithian-4-one is sourced from PubChem (CID 91750208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).