(4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C25H31NO3S — CID 10622317

About (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10622317) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 10622317
• Molecular Formula: C25H31NO3S
• Molecular Weight: 425.59 g/mol
• Exact Mass: 425.20
• IUPAC Name: (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CS[C@H](N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](C)(O)C1CC1
• InChI: InChI=1S/C25H31NO3S/c1-17(2)21-25(19-11-7-5-8-12-19,20-13-9-6-10-14-20)29-23(27)26(21)22(30-4)24(3,28)18-15-16-18/h5-14,17-18,21-22,28H,15-16H2,1-4H3/t21-,22-,24-/m0/s1
• InChIKey: VQRNZTPWOFMWDR-FIXSFTCYSA-N
• XLogP: 5.26
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10622317) is (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CS[C@H](N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](C)(O)C1CC1.

What is the InChIKey of (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is VQRNZTPWOFMWDR-FIXSFTCYSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-17(2)21-25(19-11-7-5-8-12-19,20-13-9-6-10-14-20)29-23(27)26(21)22(30-4)24(3,28)18-15-16-18/h5-14,17-18,21-22,28H,15-16H2,1-4H3/t21-,22-,24-/m0/s1.

What are the key properties of (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 425.59 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-methylsulfanylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10622317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).