(1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one

C27H30F3N3O5S — CID 164707951

About (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one

(1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 164707951) has the molecular formula C27H30F3N3O5S and a molecular weight of 565.61 g/mol. Its IUPAC name is (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one
• PubChem CID: 164707951
• Molecular Formula: C27H30F3N3O5S
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.19
• IUPAC Name: (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one
• SMILES: CC(C)(C)C(=O)[C@@H](SCc1ccccc1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C27H30F3N3O5S/c1-27(2,3)26(37)25(39-13-14-7-5-4-6-8-14)24-23(36)21(22(35)19(12-34)38-24)33-11-18(31-32-33)15-9-16(28)20(30)17(29)10-15/h4-11,19,21-25,34-36H,12-13H2,1-3H3/t19?,21-,22-,23?,24+,25-/m0/s1
• InChIKey: HPJNSRRIXNYQHB-VEHJAYRTSA-N
• XLogP: 3.30
• TPSA: 117.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one?

The IUPAC name of (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one (CID 164707951) is (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one.

What is the SMILES notation for (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one?

The canonical SMILES for (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)[C@@H](SCc1ccccc1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

What is the InChIKey of (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one?

The InChIKey is HPJNSRRIXNYQHB-VEHJAYRTSA-N. The full InChI is InChI=1S/C27H30F3N3O5S/c1-27(2,3)26(37)25(39-13-14-7-5-4-6-8-14)24-23(36)21(22(35)19(12-34)38-24)33-11-18(31-32-33)15-9-16(28)20(30)17(29)10-15/h4-11,19,21-25,34-36H,12-13H2,1-3H3/t19?,21-,22-,23?,24+,25-/m0/s1.

What are the key properties of (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one?

(1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 565.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-benzylsulfanyl-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 164707951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).