(2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one

C21H31NO2S2 — CID 12062548

About (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one

(2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one (PubChem CID 12062548) has the molecular formula C21H31NO2S2 and a molecular weight of 393.62 g/mol. Its IUPAC name is (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one.

Molecular Properties

• Compound Name: (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one
• PubChem CID: 12062548
• Molecular Formula: C21H31NO2S2
• Molecular Weight: 393.62 g/mol
• Exact Mass: 393.18
• IUPAC Name: (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one
• SMILES: CC(C)C[C@@H](OCc1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
• InChI: InChI=1S/C21H31NO2S2/c1-14(2)11-19(24-12-17-9-7-6-8-10-17)16(5)20(23)22-18(15(3)4)13-26-21(22)25/h6-10,14-16,18-19H,11-13H2,1-5H3/t16-,18-,19-/m1/s1
• InChIKey: YPGOAWQXWWBTFR-BHIYHBOVSA-N
• XLogP: 5.14
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one?

The IUPAC name of (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one (CID 12062548) is (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one.

What is the SMILES notation for (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one?

The canonical SMILES for (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one is CC(C)C[C@@H](OCc1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C.

What is the InChIKey of (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one?

The InChIKey is YPGOAWQXWWBTFR-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H31NO2S2/c1-14(2)11-19(24-12-17-9-7-6-8-10-17)16(5)20(23)22-18(15(3)4)13-26-21(22)25/h6-10,14-16,18-19H,11-13H2,1-5H3/t16-,18-,19-/m1/s1.

What are the key properties of (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one?

(2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one has a molecular weight of 393.62 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,5-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one is sourced from PubChem (CID 12062548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).