(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol

C14H12F3NO3S — CID 99827735

IUPAC(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol
SMILESO=S1(=O)c2cccc3cccc(c23)N1C[C@@H](O)CC(F)(F)F
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)7-10(19)8-18-11-5-1-3-9-4-2-6-12(13(9)11)22(18,20)21/h1-6,10,19H,7-8H2/t10-/m0/s1
InChIKeyOTVITRCRMJTFAN-JTQLQIEISA-N
MW331.31 g/mol
LogP2.66
Rot. Bonds3

About (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol

(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol (PubChem CID 99827735) has the molecular formula C14H12F3NO3S and a molecular weight of 331.31 g/mol. Its IUPAC name is (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol
PubChem CID99827735
Molecular FormulaC14H12F3NO3S
Molecular Weight331.31 g/mol
Exact Mass331.05
IUPAC Name(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol
SMILESO=S1(=O)c2cccc3cccc(c23)N1C[C@@H](O)CC(F)(F)F
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)7-10(19)8-18-11-5-1-3-9-4-2-6-12(13(9)11)22(18,20)21/h1-6,10,19H,7-8H2/t10-/m0/s1
InChIKeyOTVITRCRMJTFAN-JTQLQIEISA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol?
The IUPAC name of (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol (CID 99827735) is (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol is O=S1(=O)c2cccc3cccc(c23)N1C[C@@H](O)CC(F)(F)F.
What is the InChIKey of (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol?
The InChIKey is OTVITRCRMJTFAN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12F3NO3S/c15-14(16,17)7-10(19)8-18-11-5-1-3-9-4-2-6-12(13(9)11)22(18,20)21/h1-6,10,19H,7-8H2/t10-/m0/s1.
What are the key properties of (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol?
(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol has a molecular weight of 331.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 99827735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).