(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid

C12H17F3N2O5S — CID 76900825

IUPAC(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid
SMILESC=C(C)[C@H]1O[C@H]2SC(NC)=N[C@H]2[C@@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N2O3S.C2HF3O2/c1-4(2)8-7(14)6(13)5-9(15-8)16-10(11-3)12-5;3-2(4,5)1(6)7/h5-9,13-14H,1H2,2-3H3,(H,11,12);(H,6,7)/t5-,6+,7-,8+,9-;/m0./s1
InChIKeyXWBHBWXGJZSKGJ-ORNIAMTCSA-N
MW358.34 g/mol
LogP0.33
Rot. Bonds1

About (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid

(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid (PubChem CID 76900825) has the molecular formula C12H17F3N2O5S and a molecular weight of 358.34 g/mol. Its IUPAC name is (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid
PubChem CID76900825
Molecular FormulaC12H17F3N2O5S
Molecular Weight358.34 g/mol
Exact Mass358.08
IUPAC Name(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid
SMILESC=C(C)[C@H]1O[C@H]2SC(NC)=N[C@H]2[C@@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N2O3S.C2HF3O2/c1-4(2)8-7(14)6(13)5-9(15-8)16-10(11-3)12-5;3-2(4,5)1(6)7/h5-9,13-14H,1H2,2-3H3,(H,11,12);(H,6,7)/t5-,6+,7-,8+,9-;/m0./s1
InChIKeyXWBHBWXGJZSKGJ-ORNIAMTCSA-N
XLogP0.33
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid (CID 76900825) is (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid is C=C(C)[C@H]1O[C@H]2SC(NC)=N[C@H]2[C@@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid?
The InChIKey is XWBHBWXGJZSKGJ-ORNIAMTCSA-N. The full InChI is InChI=1S/C10H16N2O3S.C2HF3O2/c1-4(2)8-7(14)6(13)5-9(15-8)16-10(11-3)12-5;3-2(4,5)1(6)7/h5-9,13-14H,1H2,2-3H3,(H,11,12);(H,6,7)/t5-,6+,7-,8+,9-;/m0./s1.
What are the key properties of (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid?
(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid has a molecular weight of 358.34 g/mol, XLogP of 0.33, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 76900825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).