2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine

C11H10F5NS — CID 114080093

IUPAC2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine
SMILESCC1SCCC1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5NS/c1-4-5(2-3-18-4)17-11-9(15)7(13)6(12)8(14)10(11)16/h4-5,17H,2-3H2,1H3
InChIKeyZWEVMGNGRYGTCJ-UHFFFAOYSA-N
MW283.27 g/mol
LogP3.69
Rot. Bonds2

About 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine

2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine (PubChem CID 114080093) has the molecular formula C11H10F5NS and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine.

Molecular Properties

Compound Name2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine
PubChem CID114080093
Molecular FormulaC11H10F5NS
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine
SMILESCC1SCCC1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5NS/c1-4-5(2-3-18-4)17-11-9(15)7(13)6(12)8(14)10(11)16/h4-5,17H,2-3H2,1H3
InChIKeyZWEVMGNGRYGTCJ-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine 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-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine?
The IUPAC name of 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine (CID 114080093) is 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine.
What is the SMILES notation for 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine?
The canonical SMILES for 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine is CC1SCCC1Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine?
The InChIKey is ZWEVMGNGRYGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NS/c1-4-5(2-3-18-4)17-11-9(15)7(13)6(12)8(14)10(11)16/h4-5,17H,2-3H2,1H3.
What are the key properties of 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine?
2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine has a molecular weight of 283.27 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine is sourced from PubChem (CID 114080093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).