N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine

C9H17F2NOS — CID 103081241

IUPACN-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine
SMILESFC(F)COCCNC1CCSCC1
InChIInChI=1S/C9H17F2NOS/c10-9(11)7-13-4-3-12-8-1-5-14-6-2-8/h8-9,12H,1-7H2
InChIKeyIMUPTKAXCGSVSD-UHFFFAOYSA-N
MW225.30 g/mol
LogP1.75
Rot. Bonds6

About N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine

N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine (PubChem CID 103081241) has the molecular formula C9H17F2NOS and a molecular weight of 225.30 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine
PubChem CID103081241
Molecular FormulaC9H17F2NOS
Molecular Weight225.30 g/mol
Exact Mass225.10
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine
SMILESFC(F)COCCNC1CCSCC1
InChIInChI=1S/C9H17F2NOS/c10-9(11)7-13-4-3-12-8-1-5-14-6-2-8/h8-9,12H,1-7H2
InChIKeyIMUPTKAXCGSVSD-UHFFFAOYSA-N
XLogP1.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine (CID 103081241) is N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine is FC(F)COCCNC1CCSCC1.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine?
The InChIKey is IMUPTKAXCGSVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NOS/c10-9(11)7-13-4-3-12-8-1-5-14-6-2-8/h8-9,12H,1-7H2.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine?
N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine has a molecular weight of 225.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]thian-4-amine is sourced from PubChem (CID 103081241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).