(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one

C29H45NO3S3 — CID 11844180

About (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one

(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one (PubChem CID 11844180) has the molecular formula C29H45NO3S3 and a molecular weight of 551.88 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one
• PubChem CID: 11844180
• Molecular Formula: C29H45NO3S3
• Molecular Weight: 551.88 g/mol
• Exact Mass: 551.26
• IUPAC Name: (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one
• SMILES: CCCCCC[C@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@H](O)CC1(CCCCC)SCCCS1
• InChI: InChI=1S/C29H45NO3S3/c1-3-5-7-11-16-25(26(31)21-29(17-12-6-4-2)35-18-13-19-36-29)27(32)30-24(22-33-28(30)34)20-23-14-9-8-10-15-23/h8-10,14-15,24-26,31H,3-7,11-13,16-22H2,1-2H3/t24-,25-,26+/m0/s1
• InChIKey: FNXWBXAPOIDHKL-KKUQBAQOSA-N
• XLogP: 7.23
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.88
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one?

The IUPAC name of (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one (CID 11844180) is (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one.

What is the SMILES notation for (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one?

The canonical SMILES for (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one is CCCCCC[C@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@H](O)CC1(CCCCC)SCCCS1.

What is the InChIKey of (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one?

The InChIKey is FNXWBXAPOIDHKL-KKUQBAQOSA-N. The full InChI is InChI=1S/C29H45NO3S3/c1-3-5-7-11-16-25(26(31)21-29(17-12-6-4-2)35-18-13-19-36-29)27(32)30-24(22-33-28(30)34)20-23-14-9-8-10-15-23/h8-10,14-15,24-26,31H,3-7,11-13,16-22H2,1-2H3/t24-,25-,26+/m0/s1.

What are the key properties of (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one?

(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one has a molecular weight of 551.88 g/mol, XLogP of 7.23, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-[(1R)-1-hydroxy-2-(2-pentyl-1,3-dithian-2-yl)ethyl]octan-1-one is sourced from PubChem (CID 11844180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).