(3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol

C12H20F3NOS — CID 100643117

IUPAC(3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol
SMILESO[C@]1(CN[C@@H]2CCC[C@H](C(F)(F)F)C2)CCSC1
InChIInChI=1S/C12H20F3NOS/c13-12(14,15)9-2-1-3-10(6-9)16-7-11(17)4-5-18-8-11/h9-10,16-17H,1-8H2/t9-,10+,11-/m0/s1
InChIKeyQYZZUDIEASFEAN-AXFHLTTASA-N
MW283.36 g/mol
LogP2.57
Rot. Bonds3

About (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol

(3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol (PubChem CID 100643117) has the molecular formula C12H20F3NOS and a molecular weight of 283.36 g/mol. Its IUPAC name is (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name(3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol
PubChem CID100643117
Molecular FormulaC12H20F3NOS
Molecular Weight283.36 g/mol
Exact Mass283.12
IUPAC Name(3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol
SMILESO[C@]1(CN[C@@H]2CCC[C@H](C(F)(F)F)C2)CCSC1
InChIInChI=1S/C12H20F3NOS/c13-12(14,15)9-2-1-3-10(6-9)16-7-11(17)4-5-18-8-11/h9-10,16-17H,1-8H2/t9-,10+,11-/m0/s1
InChIKeyQYZZUDIEASFEAN-AXFHLTTASA-N
XLogP2.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol with MolForge

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Related Compounds

(2R)-2-methyl-1-methylsulfanyl-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
CID 99627258
(2R)-2-methyl-1-methylsulfanyl-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
CID 99627260
(3S)-3-[[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol
CID 100643132
3-[2-[[3-(Trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol
CID 102609615
2-Methyl-1-methylsulfanyl-3-[[3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
CID 102609661
2-Methyl-1-methylsulfanyl-3-[[4-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
CID 104844744
2-Methyl-1-methylsulfanyl-3-[[2-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
CID 106246162
1-[(3-Hydroxythiolan-3-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111618468
3-[[[3-(Trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol
CID 121515929
(2R)-2-methyl-1-methylsulfanyl-3-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
CID 124670820
(2R)-2-methyl-1-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
CID 124670821
(3S)-3-[[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol
CID 129434712

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol?
The IUPAC name of (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol (CID 100643117) is (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol.
What is the SMILES notation for (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol?
The canonical SMILES for (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol is O[C@]1(CN[C@@H]2CCC[C@H](C(F)(F)F)C2)CCSC1.
What is the InChIKey of (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol?
The InChIKey is QYZZUDIEASFEAN-AXFHLTTASA-N. The full InChI is InChI=1S/C12H20F3NOS/c13-12(14,15)9-2-1-3-10(6-9)16-7-11(17)4-5-18-8-11/h9-10,16-17H,1-8H2/t9-,10+,11-/m0/s1.
What are the key properties of (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol?
(3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol has a molecular weight of 283.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]methyl]thiolan-3-ol is sourced from PubChem (CID 100643117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).