1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine

C12H20F3NO2S — CID 43730757

IUPAC1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
SMILESO=S1(=O)CCC(NC2CCCCC2C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2S/c13-12(14,15)10-3-1-2-4-11(10)16-9-5-7-19(17,18)8-6-9/h9-11,16H,1-8H2
InChIKeyYTYWQKYWVDULJR-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.27
Rot. Bonds2

About 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine

1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine (PubChem CID 43730757) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
PubChem CID43730757
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Name1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
SMILESO=S1(=O)CCC(NC2CCCCC2C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2S/c13-12(14,15)10-3-1-2-4-11(10)16-9-5-7-19(17,18)8-6-9/h9-11,16H,1-8H2
InChIKeyYTYWQKYWVDULJR-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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Related Compounds

1-Thia-4-azaspiro[5.5]undecane, 1,1-dioxide
CID 71755714
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 51133233
N-[(1,1-dioxothian-4-yl)methyl]-2-ethylcyclohexan-1-amine
CID 75500184
3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
CID 70652457
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434425
N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434513
N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434641
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730474
1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43747496
1,1-dioxo-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 52536545

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine (CID 43730757) is 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine is O=S1(=O)CCC(NC2CCCCC2C(F)(F)F)CC1.
What is the InChIKey of 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine?
The InChIKey is YTYWQKYWVDULJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c13-12(14,15)10-3-1-2-4-11(10)16-9-5-7-19(17,18)8-6-9/h9-11,16H,1-8H2.
What are the key properties of 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine?
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-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 1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine is sourced from PubChem (CID 43730757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).