5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one

C8H14O2S2 — CID 143150506

IUPAC5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one
SMILESCC1OC(=O)CC(SCS)C1C
InChIInChI=1S/C8H14O2S2/c1-5-6(2)10-8(9)3-7(5)12-4-11/h5-7,11H,3-4H2,1-2H3
InChIKeyUKWCYSXSMRFIDF-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.95
Rot. Bonds2

About 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one

5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one (PubChem CID 143150506) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one.

Molecular Properties

Compound Name5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one
PubChem CID143150506
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one
SMILESCC1OC(=O)CC(SCS)C1C
InChIInChI=1S/C8H14O2S2/c1-5-6(2)10-8(9)3-7(5)12-4-11/h5-7,11H,3-4H2,1-2H3
InChIKeyUKWCYSXSMRFIDF-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one
CID 59832156
Ethyl 3-acetylsulfanyl-4-methylthiane-2-carboxylate
CID 139880201
5,6-Dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane
CID 143150505
Ethane;4-ethylsulfanyl-5,6-dimethyloxan-2-one
CID 143427722
3-[2-(2-Methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate
CID 174346646
(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one
CID 10878634
4-(1,3-Dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 14070588
5-(2-Ethylsulfanylethyl)oxan-2-one
CID 142135513
4-Ethylsulfanyl-5,6-dimethyloxan-2-one
CID 143427723
3-(1,3-Dithian-2-yl)-5-oxo hexanoic acid ethyl ester
CID 170987961

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one?
The IUPAC name of 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one (CID 143150506) is 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one.
What is the SMILES notation for 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one?
The canonical SMILES for 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one is CC1OC(=O)CC(SCS)C1C.
What is the InChIKey of 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one?
The InChIKey is UKWCYSXSMRFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-5-6(2)10-8(9)3-7(5)12-4-11/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one?
5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one has a molecular weight of 206.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one is sourced from PubChem (CID 143150506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).