3-[bis(butylsulfanyl)methyl]furan

C13H22OS2 — CID 134929337

IUPAC3-[bis(butylsulfanyl)methyl]furan
SMILESCCCCSC(SCCCC)c1ccoc1
InChIInChI=1S/C13H22OS2/c1-3-5-9-15-13(16-10-6-4-2)12-7-8-14-11-12/h7-8,11,13H,3-6,9-10H2,1-2H3
InChIKeyOADIEASRZFBZMT-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.34
Rot. Bonds9

About 3-[bis(butylsulfanyl)methyl]furan

3-[bis(butylsulfanyl)methyl]furan (PubChem CID 134929337) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 3-[bis(butylsulfanyl)methyl]furan.

Molecular Properties

Compound Name3-[bis(butylsulfanyl)methyl]furan
PubChem CID134929337
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name3-[bis(butylsulfanyl)methyl]furan
SMILESCCCCSC(SCCCC)c1ccoc1
InChIInChI=1S/C13H22OS2/c1-3-5-9-15-13(16-10-6-4-2)12-7-8-14-11-12/h7-8,11,13H,3-6,9-10H2,1-2H3
InChIKeyOADIEASRZFBZMT-UHFFFAOYSA-N
XLogP5.34
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(butylsulfanyl)methyl]furan?
The IUPAC name of 3-[bis(butylsulfanyl)methyl]furan (CID 134929337) is 3-[bis(butylsulfanyl)methyl]furan.
What is the SMILES notation for 3-[bis(butylsulfanyl)methyl]furan?
The canonical SMILES for 3-[bis(butylsulfanyl)methyl]furan is CCCCSC(SCCCC)c1ccoc1.
What is the InChIKey of 3-[bis(butylsulfanyl)methyl]furan?
The InChIKey is OADIEASRZFBZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS2/c1-3-5-9-15-13(16-10-6-4-2)12-7-8-14-11-12/h7-8,11,13H,3-6,9-10H2,1-2H3.
What are the key properties of 3-[bis(butylsulfanyl)methyl]furan?
3-[bis(butylsulfanyl)methyl]furan has a molecular weight of 258.45 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(butylsulfanyl)methyl]furan is sourced from PubChem (CID 134929337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).