4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine

C9H16F3NOS — CID 82712386

IUPAC4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
SMILESCC1(C)CCSCC1NOCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-8(2)3-4-15-5-7(8)13-14-6-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyPPKGUGQIENBFAO-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.60
Rot. Bonds3

About 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine

4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine (PubChem CID 82712386) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
PubChem CID82712386
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
SMILESCC1(C)CCSCC1NOCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-8(2)3-4-15-5-7(8)13-14-6-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyPPKGUGQIENBFAO-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.60
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 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine (CID 82712386) is 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine is CC1(C)CCSCC1NOCC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The InChIKey is PPKGUGQIENBFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-8(2)3-4-15-5-7(8)13-14-6-9(10,11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine?
4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine has a molecular weight of 243.29 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine is sourced from PubChem (CID 82712386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).