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

C9H14F2N2O3S — CID 74222035

IUPAC(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)S[C@@H]2O1
InChIInChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)17-8(3)16-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8+/m1/s1
InChIKeyXIOOTZPIOHJDRM-WIKBCIAESA-N
MW268.29 g/mol
LogP-0.22
Rot. Bonds2

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

(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol (PubChem CID 74222035) has the molecular formula C9H14F2N2O3S and a molecular weight of 268.29 g/mol. Its IUPAC name is (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-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-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol
PubChem CID74222035
Molecular FormulaC9H14F2N2O3S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)S[C@@H]2O1
InChIInChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)17-8(3)16-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8+/m1/s1
InChIKeyXIOOTZPIOHJDRM-WIKBCIAESA-N
XLogP-0.22
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol (CID 74222035) is (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol is CCNC1=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-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol?
The InChIKey is XIOOTZPIOHJDRM-WIKBCIAESA-N. The full InChI is InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)17-8(3)16-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8+/m1/s1.
What are the key properties of (3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol?
(3aS,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol has a molecular weight of 268.29 g/mol, XLogP of -0.22, 2 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-(ethylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazole-6,7-diol is sourced from PubChem (CID 74222035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).