2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan

C25H44OS2 — CID 10646033

IUPAC2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan
SMILESCCCCCCC(SC)C(CCCCCCCCC/C=C/c1ccco1)SC
InChIInChI=1S/C25H44OS2/c1-4-5-6-15-20-24(27-2)25(28-3)21-16-13-11-9-7-8-10-12-14-18-23-19-17-22-26-23/h14,17-19,22,24-25H,4-13,15-16,20-21H2,1-3H3/b18-14+
InChIKeyFRWAYEQTYJBZAD-NBVRZTHBSA-N
MW424.76 g/mol
LogP9.24
Rot. Bonds19

About 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan

2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan (PubChem CID 10646033) has the molecular formula C25H44OS2 and a molecular weight of 424.76 g/mol. Its IUPAC name is 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan.

Molecular Properties

Compound Name2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan
PubChem CID10646033
Molecular FormulaC25H44OS2
Molecular Weight424.76 g/mol
Exact Mass424.28
IUPAC Name2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan
SMILESCCCCCCC(SC)C(CCCCCCCCC/C=C/c1ccco1)SC
InChIInChI=1S/C25H44OS2/c1-4-5-6-15-20-24(27-2)25(28-3)21-16-13-11-9-7-8-10-12-14-18-23-19-17-22-26-23/h14,17-19,22,24-25H,4-13,15-16,20-21H2,1-3H3/b18-14+
InChIKeyFRWAYEQTYJBZAD-NBVRZTHBSA-N
XLogP9.24
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 59.24
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 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan?
The IUPAC name of 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan (CID 10646033) is 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan.
What is the SMILES notation for 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan?
The canonical SMILES for 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan is CCCCCCC(SC)C(CCCCCCCCC/C=C/c1ccco1)SC.
What is the InChIKey of 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan?
The InChIKey is FRWAYEQTYJBZAD-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H44OS2/c1-4-5-6-15-20-24(27-2)25(28-3)21-16-13-11-9-7-8-10-12-14-18-23-19-17-22-26-23/h14,17-19,22,24-25H,4-13,15-16,20-21H2,1-3H3/b18-14+.
What are the key properties of 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan?
2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan has a molecular weight of 424.76 g/mol, XLogP of 9.24, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-12,13-bis(methylsulfanyl)nonadec-1-enyl]furan is sourced from PubChem (CID 10646033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).