3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine

C12H20F3NO2S — CID 64755065

IUPAC3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
SMILESCC1(NC2CCC(C(F)(F)F)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H20F3NO2S/c1-11(6-7-19(17,18)8-11)16-10-4-2-9(3-5-10)12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyAJUKAWNOJMFHSQ-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.27
Rot. Bonds2

About 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine

3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine (PubChem CID 64755065) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
PubChem CID64755065
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Name3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
SMILESCC1(NC2CCC(C(F)(F)F)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H20F3NO2S/c1-11(6-7-19(17,18)8-11)16-10-4-2-9(3-5-10)12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyAJUKAWNOJMFHSQ-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine?
The IUPAC name of 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine (CID 64755065) is 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine.
What is the SMILES notation for 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine?
The canonical SMILES for 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine is CC1(NC2CCC(C(F)(F)F)CC2)CCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine?
The InChIKey is AJUKAWNOJMFHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c1-11(6-7-19(17,18)8-11)16-10-4-2-9(3-5-10)12(13,14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine?
3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine has a molecular weight of 299.36 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine is sourced from PubChem (CID 64755065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).