(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid

C16H21F3N2O5S — CID 171673058

IUPAC(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(C)[C@H]2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O3S.C2HF3O2/c1-15-9-7-11-12(8-10-15)19-13-5-3-4-6-14(13)20(17,18)16(11)2;3-2(4,5)1(6)7/h3-6,11-12H,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyLCGZSZKSVLYGKU-FXMYHANSSA-N
MW410.41 g/mol
LogP1.80
Rot. Bonds

About (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid

(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 171673058) has the molecular formula C16H21F3N2O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
PubChem CID171673058
Molecular FormulaC16H21F3N2O5S
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Name(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(C)[C@H]2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O3S.C2HF3O2/c1-15-9-7-11-12(8-10-15)19-13-5-3-4-6-14(13)20(17,18)16(11)2;3-2(4,5)1(6)7/h3-6,11-12H,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyLCGZSZKSVLYGKU-FXMYHANSSA-N
XLogP1.80
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid (CID 171673058) is (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid is CN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(C)[C@H]2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is LCGZSZKSVLYGKU-FXMYHANSSA-N. The full InChI is InChI=1S/C14H20N2O3S.C2HF3O2/c1-15-9-7-11-12(8-10-15)19-13-5-3-4-6-14(13)20(17,18)16(11)2;3-2(4,5)1(6)7/h3-6,11-12H,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 410.41 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).