(2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite

C12H17F2NS2 — CID 126663542

IUPAC(2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite
SMILESCCCCc1c(C)c(C)c(N)c(SF)c1SF
InChIInChI=1S/C12H17F2NS2/c1-4-5-6-9-7(2)8(3)10(15)12(17-14)11(9)16-13/h4-6,15H2,1-3H3
InChIKeySRUJMXGWGOGDKL-UHFFFAOYSA-N
MW277.40 g/mol
LogP5.18
Rot. Bonds5

About (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite

(2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite (PubChem CID 126663542) has the molecular formula C12H17F2NS2 and a molecular weight of 277.40 g/mol. Its IUPAC name is (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite.

Molecular Properties

Compound Name(2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite
PubChem CID126663542
Molecular FormulaC12H17F2NS2
Molecular Weight277.40 g/mol
Exact Mass277.08
IUPAC Name(2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite
SMILESCCCCc1c(C)c(C)c(N)c(SF)c1SF
InChIInChI=1S/C12H17F2NS2/c1-4-5-6-9-7(2)8(3)10(15)12(17-14)11(9)16-13/h4-6,15H2,1-3H3
InChIKeySRUJMXGWGOGDKL-UHFFFAOYSA-N
XLogP5.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite?
The IUPAC name of (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite (CID 126663542) is (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite.
What is the SMILES notation for (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite?
The canonical SMILES for (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite is CCCCc1c(C)c(C)c(N)c(SF)c1SF.
What is the InChIKey of (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite?
The InChIKey is SRUJMXGWGOGDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS2/c1-4-5-6-9-7(2)8(3)10(15)12(17-14)11(9)16-13/h4-6,15H2,1-3H3.
What are the key properties of (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite?
(2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite has a molecular weight of 277.40 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-butyl-6-fluorosulfanyl-3,4-dimethylphenyl) thiohypofluorite is sourced from PubChem (CID 126663542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).