N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine

C9H17F2NOS — CID 103083068

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine
SMILESCC1SCCC1NCCOCC(F)F
InChIInChI=1S/C9H17F2NOS/c1-7-8(2-5-14-7)12-3-4-13-6-9(10)11/h7-9,12H,2-6H2,1H3
InChIKeyCWYPXKIQMSOIGA-UHFFFAOYSA-N
MW225.30 g/mol
LogP1.75
Rot. Bonds6

About N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine

N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine (PubChem CID 103083068) has the molecular formula C9H17F2NOS and a molecular weight of 225.30 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine
PubChem CID103083068
Molecular FormulaC9H17F2NOS
Molecular Weight225.30 g/mol
Exact Mass225.10
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine
SMILESCC1SCCC1NCCOCC(F)F
InChIInChI=1S/C9H17F2NOS/c1-7-8(2-5-14-7)12-3-4-13-6-9(10)11/h7-9,12H,2-6H2,1H3
InChIKeyCWYPXKIQMSOIGA-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]-2-methylthiolan-3-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine (CID 103083068) is N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine is CC1SCCC1NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine?
The InChIKey is CWYPXKIQMSOIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NOS/c1-7-8(2-5-14-7)12-3-4-13-6-9(10)11/h7-9,12H,2-6H2,1H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-2-methylthiolan-3-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]-2-methylthiolan-3-amine is sourced from PubChem (CID 103083068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).