1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C11H6ClF9S — CID 90734139

IUPAC1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESCSc1cc(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H6ClF9S/c1-22-7-3-5(2-6(12)4-7)8(13,10(16,17)18)9(14,15)11(19,20)21/h2-4H,1H3
InChIKeyQWEKNBFXYLSKAS-UHFFFAOYSA-N
MW376.67 g/mol
LogP5.99
Rot. Bonds3

About 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 90734139) has the molecular formula C11H6ClF9S and a molecular weight of 376.67 g/mol. Its IUPAC name is 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID90734139
Molecular FormulaC11H6ClF9S
Molecular Weight376.67 g/mol
Exact Mass375.97
IUPAC Name1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESCSc1cc(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H6ClF9S/c1-22-7-3-5(2-6(12)4-7)8(13,10(16,17)18)9(14,15)11(19,20)21/h2-4H,1H3
InChIKeyQWEKNBFXYLSKAS-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene 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 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The IUPAC name of 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 90734139) is 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The canonical SMILES for 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is CSc1cc(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The InChIKey is QWEKNBFXYLSKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF9S/c1-22-7-3-5(2-6(12)4-7)8(13,10(16,17)18)9(14,15)11(19,20)21/h2-4H,1H3.
What are the key properties of 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 376.67 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylsulfanyl-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 90734139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).