(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol

C8H12F2N2O3S — CID 74222034

IUPAC(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)S[C@@H]2O1
InChIInChI=1S/C8H12F2N2O3S/c1-11-8-12-2-3(13)4(14)5(6(9)10)16-7(2)15-8/h2-7,13-14H,1H3,(H,11,12)/t2-,3-,4+,5+,7+/m1/s1
InChIKeyOZRXZHXIDLKEMH-NRGGUMNKSA-N
MW254.26 g/mol
LogP-0.61
Rot. Bonds1

About (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol

(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol (PubChem CID 74222034) has the molecular formula C8H12F2N2O3S and a molecular weight of 254.26 g/mol. Its IUPAC name is (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol.

Molecular Properties

Compound Name(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol
PubChem CID74222034
Molecular FormulaC8H12F2N2O3S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Name(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)S[C@@H]2O1
InChIInChI=1S/C8H12F2N2O3S/c1-11-8-12-2-3(13)4(14)5(6(9)10)16-7(2)15-8/h2-7,13-14H,1H3,(H,11,12)/t2-,3-,4+,5+,7+/m1/s1
InChIKeyOZRXZHXIDLKEMH-NRGGUMNKSA-N
XLogP-0.61
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol?
The IUPAC name of (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol (CID 74222034) is (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol.
What is the SMILES notation for (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol?
The canonical SMILES for (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol is CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)S[C@@H]2O1.
What is the InChIKey of (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol?
The InChIKey is OZRXZHXIDLKEMH-NRGGUMNKSA-N. The full InChI is InChI=1S/C8H12F2N2O3S/c1-11-8-12-2-3(13)4(14)5(6(9)10)16-7(2)15-8/h2-7,13-14H,1H3,(H,11,12)/t2-,3-,4+,5+,7+/m1/s1.
What are the key properties of (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol?
(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol has a molecular weight of 254.26 g/mol, XLogP of -0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol is sourced from PubChem (CID 74222034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).