2-butylsulfanyl-5-methylfuran

C9H14OS — CID 13162584

IUPAC2-butylsulfanyl-5-methylfuran
SMILESCCCCSc1ccc(C)o1
InChIInChI=1S/C9H14OS/c1-3-4-7-11-9-6-5-8(2)10-9/h5-6H,3-4,7H2,1-2H3
InChIKeyKGRFGADWOZYJPF-UHFFFAOYSA-N
MW170.28 g/mol
LogP3.48
Rot. Bonds4

About 2-butylsulfanyl-5-methylfuran

2-butylsulfanyl-5-methylfuran (PubChem CID 13162584) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-butylsulfanyl-5-methylfuran.

Molecular Properties

Compound Name2-butylsulfanyl-5-methylfuran
PubChem CID13162584
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-butylsulfanyl-5-methylfuran
SMILESCCCCSc1ccc(C)o1
InChIInChI=1S/C9H14OS/c1-3-4-7-11-9-6-5-8(2)10-9/h5-6H,3-4,7H2,1-2H3
InChIKeyKGRFGADWOZYJPF-UHFFFAOYSA-N
XLogP3.48
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butylsulfanyl-5-methylfuran?
The IUPAC name of 2-butylsulfanyl-5-methylfuran (CID 13162584) is 2-butylsulfanyl-5-methylfuran.
What is the SMILES notation for 2-butylsulfanyl-5-methylfuran?
The canonical SMILES for 2-butylsulfanyl-5-methylfuran is CCCCSc1ccc(C)o1.
What is the InChIKey of 2-butylsulfanyl-5-methylfuran?
The InChIKey is KGRFGADWOZYJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-4-7-11-9-6-5-8(2)10-9/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 2-butylsulfanyl-5-methylfuran?
2-butylsulfanyl-5-methylfuran has a molecular weight of 170.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-methylfuran is sourced from PubChem (CID 13162584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).