3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

C12H14O2S2 — CID 642117

IUPAC3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
SMILESCc1cc(SSc2cc(C)oc2C)c(C)o1
InChIInChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3
InChIKeyJDWCALSZHJBMIQ-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.91
Rot. Bonds3

About 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran (PubChem CID 642117) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran.

Molecular Properties

Compound Name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
PubChem CID642117
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
SMILESCc1cc(SSc2cc(C)oc2C)c(C)o1
InChIInChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3
InChIKeyJDWCALSZHJBMIQ-UHFFFAOYSA-N
XLogP4.91
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran?
The IUPAC name of 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran (CID 642117) is 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran.
What is the SMILES notation for 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran?
The canonical SMILES for 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran is Cc1cc(SSc2cc(C)oc2C)c(C)o1.
What is the InChIKey of 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran?
The InChIKey is JDWCALSZHJBMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3.
What are the key properties of 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran?
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran has a molecular weight of 254.38 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran is sourced from PubChem (CID 642117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).