[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate

C24H31NO5S — CID 159935266

About [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate

[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate (PubChem CID 159935266) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
• PubChem CID: 159935266
• Molecular Formula: C24H31NO5S
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.19
• IUPAC Name: [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
• SMILES: CCC[C@@H](Oc1ccc(C)cc1)[C@H](C)OC(=O)[C@H](C)CC(=S)c1nccc(OC)c1O
• InChI: InChI=1S/C24H31NO5S/c1-6-7-19(30-18-10-8-15(2)9-11-18)17(4)29-24(27)16(3)14-21(31)22-23(26)20(28-5)12-13-25-22/h8-13,16-17,19,26H,6-7,14H2,1-5H3/t16-,17+,19-/m1/s1
• InChIKey: OADZONXODLENMH-ZIFCJYIRSA-N
• XLogP: 5.03
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The IUPAC name of [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate (CID 159935266) is [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate.

What is the SMILES notation for [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The canonical SMILES for [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate is CCC[C@@H](Oc1ccc(C)cc1)[C@H](C)OC(=O)[C@H](C)CC(=S)c1nccc(OC)c1O.

What is the InChIKey of [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The InChIKey is OADZONXODLENMH-ZIFCJYIRSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-6-7-19(30-18-10-8-15(2)9-11-18)17(4)29-24(27)16(3)14-21(31)22-23(26)20(28-5)12-13-25-22/h8-13,16-17,19,26H,6-7,14H2,1-5H3/t16-,17+,19-/m1/s1.

What are the key properties of [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate has a molecular weight of 445.58 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate is sourced from PubChem (CID 159935266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).