3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran

C18H26O2S — CID 21429347

IUPAC3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran
SMILESCc1cc(CCCSCCCc2cc(C)oc2C)c(C)o1
InChIInChI=1S/C18H26O2S/c1-13-11-17(15(3)19-13)7-5-9-21-10-6-8-18-12-14(2)20-16(18)4/h11-12H,5-10H2,1-4H3
InChIKeyAIMXZDZVDWKZBC-UHFFFAOYSA-N
MW306.47 g/mol
LogP5.40
Rot. Bonds8

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

3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran (PubChem CID 21429347) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran.

Molecular Properties

Compound Name3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran
PubChem CID21429347
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran
SMILESCc1cc(CCCSCCCc2cc(C)oc2C)c(C)o1
InChIInChI=1S/C18H26O2S/c1-13-11-17(15(3)19-13)7-5-9-21-10-6-8-18-12-14(2)20-16(18)4/h11-12H,5-10H2,1-4H3
InChIKeyAIMXZDZVDWKZBC-UHFFFAOYSA-N
XLogP5.40
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran?
The IUPAC name of 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran (CID 21429347) is 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran.
What is the SMILES notation for 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran?
The canonical SMILES for 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran is Cc1cc(CCCSCCCc2cc(C)oc2C)c(C)o1.
What is the InChIKey of 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran?
The InChIKey is AIMXZDZVDWKZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-13-11-17(15(3)19-13)7-5-9-21-10-6-8-18-12-14(2)20-16(18)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran?
3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran has a molecular weight of 306.47 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran is sourced from PubChem (CID 21429347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).