2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine

C8H14F3NOS — CID 82710529

IUPAC2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
SMILESCC1SCCCC1NOCC(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-6-7(3-2-4-14-6)12-13-5-8(9,10)11/h6-7,12H,2-5H2,1H3
InChIKeyCLVPBYDMYCIXRH-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.35
Rot. Bonds3

About 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine

2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine (PubChem CID 82710529) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
PubChem CID82710529
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC Name2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
SMILESCC1SCCCC1NOCC(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-6-7(3-2-4-14-6)12-13-5-8(9,10)11/h6-7,12H,2-5H2,1H3
InChIKeyCLVPBYDMYCIXRH-UHFFFAOYSA-N
XLogP2.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The IUPAC name of 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine (CID 82710529) is 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The canonical SMILES for 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine is CC1SCCCC1NOCC(F)(F)F.
What is the InChIKey of 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The InChIKey is CLVPBYDMYCIXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c1-6-7(3-2-4-14-6)12-13-5-8(9,10)11/h6-7,12H,2-5H2,1H3.
What are the key properties of 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine?
2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine has a molecular weight of 229.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2,2,2-trifluoroethoxy)thian-3-amine is sourced from PubChem (CID 82710529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).