4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene

C13H19FS — CID 58719165

IUPAC4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene
SMILESCCCCSCCc1ccc(C)c(F)c1
InChIInChI=1S/C13H19FS/c1-3-4-8-15-9-7-12-6-5-11(2)13(14)10-12/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyNBVQWLQINYJBLF-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.21
Rot. Bonds6

About 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene

4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene (PubChem CID 58719165) has the molecular formula C13H19FS and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene
PubChem CID58719165
Molecular FormulaC13H19FS
Molecular Weight226.36 g/mol
Exact Mass226.12
IUPAC Name4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene
SMILESCCCCSCCc1ccc(C)c(F)c1
InChIInChI=1S/C13H19FS/c1-3-4-8-15-9-7-12-6-5-11(2)13(14)10-12/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyNBVQWLQINYJBLF-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene 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 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene?
The IUPAC name of 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene (CID 58719165) is 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene is CCCCSCCc1ccc(C)c(F)c1.
What is the InChIKey of 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene?
The InChIKey is NBVQWLQINYJBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FS/c1-3-4-8-15-9-7-12-6-5-11(2)13(14)10-12/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene?
4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene has a molecular weight of 226.36 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butylsulfanylethyl)-2-fluoro-1-methylbenzene is sourced from PubChem (CID 58719165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).