5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine

C10H18F3NS2 — CID 106427163

IUPAC5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine
SMILESCC1(C)CSCC(NCCSC(F)(F)F)C1
InChIInChI=1S/C10H18F3NS2/c1-9(2)5-8(6-15-7-9)14-3-4-16-10(11,12)13/h8,14H,3-7H2,1-2H3
InChIKeyXIZBUYYRQAWOAW-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.36
Rot. Bonds4

About 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine

5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine (PubChem CID 106427163) has the molecular formula C10H18F3NS2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine
PubChem CID106427163
Molecular FormulaC10H18F3NS2
Molecular Weight273.39 g/mol
Exact Mass273.08
IUPAC Name5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine
SMILESCC1(C)CSCC(NCCSC(F)(F)F)C1
InChIInChI=1S/C10H18F3NS2/c1-9(2)5-8(6-15-7-9)14-3-4-16-10(11,12)13/h8,14H,3-7H2,1-2H3
InChIKeyXIZBUYYRQAWOAW-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-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 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine (CID 106427163) is 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine is CC1(C)CSCC(NCCSC(F)(F)F)C1.
What is the InChIKey of 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine?
The InChIKey is XIZBUYYRQAWOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NS2/c1-9(2)5-8(6-15-7-9)14-3-4-16-10(11,12)13/h8,14H,3-7H2,1-2H3.
What are the key properties of 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine?
5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine has a molecular weight of 273.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]thian-3-amine is sourced from PubChem (CID 106427163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).