2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine

C14H24F3NOS — CID 79956943

IUPAC2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine
SMILESCC1SCCCC1NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H24F3NOS/c1-10-13(6-3-7-20-10)18-11-4-2-5-12(8-11)19-9-14(15,16)17/h10-13,18H,2-9H2,1H3
InChIKeyJZBKSSDYVDULKO-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.75
Rot. Bonds4

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

2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine (PubChem CID 79956943) has the molecular formula C14H24F3NOS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine
PubChem CID79956943
Molecular FormulaC14H24F3NOS
Molecular Weight311.41 g/mol
Exact Mass311.15
IUPAC Name2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine
SMILESCC1SCCCC1NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H24F3NOS/c1-10-13(6-3-7-20-10)18-11-4-2-5-12(8-11)19-9-14(15,16)17/h10-13,18H,2-9H2,1H3
InChIKeyJZBKSSDYVDULKO-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine (CID 79956943) is 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine is CC1SCCCC1NC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine?
The InChIKey is JZBKSSDYVDULKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NOS/c1-10-13(6-3-7-20-10)18-11-4-2-5-12(8-11)19-9-14(15,16)17/h10-13,18H,2-9H2,1H3.
What are the key properties of 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine?
2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine has a molecular weight of 311.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]thian-3-amine is sourced from PubChem (CID 79956943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).