(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol

C9H14F2N2O2S2 — CID 136601726

IUPAC(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/N[C@H]2[C@@H](S1)S[C@H](C(F)F)[C@@H](O)[C@@H]2O
InChIInChI=1S/C9H14F2N2O2S2/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1
InChIKeyXDEJIMDRAROROE-KYGLGHNPSA-N
MW284.35 g/mol
LogP0.50
Rot. Bonds2

About (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 136601726) has the molecular formula C9H14F2N2O2S2 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID136601726
Molecular FormulaC9H14F2N2O2S2
Molecular Weight284.35 g/mol
Exact Mass284.05
IUPAC Name(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/N[C@H]2[C@@H](S1)S[C@H](C(F)F)[C@@H](O)[C@@H]2O
InChIInChI=1S/C9H14F2N2O2S2/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1
InChIKeyXDEJIMDRAROROE-KYGLGHNPSA-N
XLogP0.50
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol (CID 136601726) is (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol is CC/N=C1/N[C@H]2[C@@H](S1)S[C@H](C(F)F)[C@@H](O)[C@@H]2O.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XDEJIMDRAROROE-KYGLGHNPSA-N. The full InChI is InChI=1S/C9H14F2N2O2S2/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 284.35 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 136601726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).