(3S,6S)-3,6-dimethyldithian-4-one

C6H10OS2 — CID 91750211

IUPAC(3S,6S)-3,6-dimethyldithian-4-one
SMILESC[C@@H]1SS[C@@H](C)CC1=O
InChIInChI=1S/C6H10OS2/c1-4-3-6(7)5(2)9-8-4/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyAIYPIRMRRSFZEP-WHFBIAKZSA-N
MW162.28 g/mol
LogP2.12
Rot. Bonds

About (3S,6S)-3,6-dimethyldithian-4-one

(3S,6S)-3,6-dimethyldithian-4-one (PubChem CID 91750211) has the molecular formula C6H10OS2 and a molecular weight of 162.28 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethyldithian-4-one.

Molecular Properties

Compound Name(3S,6S)-3,6-dimethyldithian-4-one
PubChem CID91750211
Molecular FormulaC6H10OS2
Molecular Weight162.28 g/mol
Exact Mass162.02
IUPAC Name(3S,6S)-3,6-dimethyldithian-4-one
SMILESC[C@@H]1SS[C@@H](C)CC1=O
InChIInChI=1S/C6H10OS2/c1-4-3-6(7)5(2)9-8-4/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyAIYPIRMRRSFZEP-WHFBIAKZSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-propan-2-ylthiolan-3-one
CID 174421915
5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
CID 59475903
3-acetyl-2-hydroxy-6-methylthian-4-one
CID 139890639
methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
2,5,5-trimethylthiolan-3-one
CID 58288946
(3R,5S)-3,5-dimethyldithian-4-one
CID 91750208
ethyl 5-methyl-3-oxothiolane-2-carboxylate
CID 12716255
2,5,6-trimethyl-4H-thiopyran-3-one
CID 14046238
6-methylbicyclo[3.1.0]hexan-3-one
CID 69065203
(4S,5R)-5-ethyl-4-methylthiolan-3-one
CID 134352285

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethyldithian-4-one?
The IUPAC name of (3S,6S)-3,6-dimethyldithian-4-one (CID 91750211) is (3S,6S)-3,6-dimethyldithian-4-one.
What is the SMILES notation for (3S,6S)-3,6-dimethyldithian-4-one?
The canonical SMILES for (3S,6S)-3,6-dimethyldithian-4-one is C[C@@H]1SS[C@@H](C)CC1=O.
What is the InChIKey of (3S,6S)-3,6-dimethyldithian-4-one?
The InChIKey is AIYPIRMRRSFZEP-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H10OS2/c1-4-3-6(7)5(2)9-8-4/h4-5H,3H2,1-2H3/t4-,5-/m0/s1.
What are the key properties of (3S,6S)-3,6-dimethyldithian-4-one?
(3S,6S)-3,6-dimethyldithian-4-one has a molecular weight of 162.28 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethyldithian-4-one is sourced from PubChem (CID 91750211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).