2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium

C10H13F11NS+ — CID 152753054

IUPAC2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium
SMILES[NH3+]CCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F11NS/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21/h1-5,22H2/p+1
InChIKeyIOOIDUMIDMHHDW-UHFFFAOYSA-O
MW388.27 g/mol
LogP3.85
Rot. Bonds9

About 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium

2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium (PubChem CID 152753054) has the molecular formula C10H13F11NS+ and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium.

Molecular Properties

Compound Name2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium
PubChem CID152753054
Molecular FormulaC10H13F11NS+
Molecular Weight388.27 g/mol
Exact Mass388.06
IUPAC Name2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium
SMILES[NH3+]CCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F11NS/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21/h1-5,22H2/p+1
InChIKeyIOOIDUMIDMHHDW-UHFFFAOYSA-O
XLogP3.85
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol
CID 87800891
2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid
CID 90847082
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
CID 163324485
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-prop-2-enylsulfanyldecane
CID 2737633
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 175686036
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite
CID 175909062
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-tricosafluoro-13,13-dimethyltetradecane
CID 167303631
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
CID 153324351

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium?
The IUPAC name of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium (CID 152753054) is 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium.
What is the SMILES notation for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium?
The canonical SMILES for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium is [NH3+]CCSCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium?
The InChIKey is IOOIDUMIDMHHDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12F11NS/c11-6(12,1-3-23-4-2-22)5-7(13,14)8(15,16)9(17,18)10(19,20)21/h1-5,22H2/p+1.
What are the key properties of 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium?
2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium has a molecular weight of 388.27 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctylsulfanyl)ethylazanium is sourced from PubChem (CID 152753054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).