2-butylsulfanyl-1,3,5-trifluorobenzene

C10H11F3S — CID 142501810

IUPAC2-butylsulfanyl-1,3,5-trifluorobenzene
SMILESCCCCSc1c(F)cc(F)cc1F
InChIInChI=1S/C10H11F3S/c1-2-3-4-14-10-8(12)5-7(11)6-9(10)13/h5-6H,2-4H2,1H3
InChIKeyJULQKIXSRIUNLB-UHFFFAOYSA-N
MW220.26 g/mol
LogP4.00
Rot. Bonds4

About 2-butylsulfanyl-1,3,5-trifluorobenzene

2-butylsulfanyl-1,3,5-trifluorobenzene (PubChem CID 142501810) has the molecular formula C10H11F3S and a molecular weight of 220.26 g/mol. Its IUPAC name is 2-butylsulfanyl-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-butylsulfanyl-1,3,5-trifluorobenzene
PubChem CID142501810
Molecular FormulaC10H11F3S
Molecular Weight220.26 g/mol
Exact Mass220.05
IUPAC Name2-butylsulfanyl-1,3,5-trifluorobenzene
SMILESCCCCSc1c(F)cc(F)cc1F
InChIInChI=1S/C10H11F3S/c1-2-3-4-14-10-8(12)5-7(11)6-9(10)13/h5-6H,2-4H2,1H3
InChIKeyJULQKIXSRIUNLB-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-1,3,5-trifluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1,3,5-trifluorobenzene?
The IUPAC name of 2-butylsulfanyl-1,3,5-trifluorobenzene (CID 142501810) is 2-butylsulfanyl-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-butylsulfanyl-1,3,5-trifluorobenzene?
The canonical SMILES for 2-butylsulfanyl-1,3,5-trifluorobenzene is CCCCSc1c(F)cc(F)cc1F.
What is the InChIKey of 2-butylsulfanyl-1,3,5-trifluorobenzene?
The InChIKey is JULQKIXSRIUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3S/c1-2-3-4-14-10-8(12)5-7(11)6-9(10)13/h5-6H,2-4H2,1H3.
What are the key properties of 2-butylsulfanyl-1,3,5-trifluorobenzene?
2-butylsulfanyl-1,3,5-trifluorobenzene has a molecular weight of 220.26 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1,3,5-trifluorobenzene is sourced from PubChem (CID 142501810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).