(1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one

C29H24ClFO3S — CID 89042355

About (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one

(1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 89042355) has the molecular formula C29H24ClFO3S and a molecular weight of 507.03 g/mol. Its IUPAC name is (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

• Compound Name: (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one
• PubChem CID: 89042355
• Molecular Formula: C29H24ClFO3S
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.11
• IUPAC Name: (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one
• SMILES: CCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(OC(=S)Oc2ccccc2)[C@H]2CC[C@@H](C2)C1=O
• InChI: InChI=1S/C29H24ClFO3S/c1-2-17-8-9-18(23-13-12-21(30)16-25(23)31)15-24(17)26-27(32)19-10-11-20(14-19)28(26)34-29(35)33-22-6-4-3-5-7-22/h3-9,12-13,15-16,19-20H,2,10-11,14H2,1H3/t19-,20-/m0/s1
• InChIKey: BIPUPHKVAIKPGA-PMACEKPBSA-N
• XLogP: 7.80
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	7.80
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 (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one?

The IUPAC name of (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one (CID 89042355) is (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one.

What is the SMILES notation for (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one?

The canonical SMILES for (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(OC(=S)Oc2ccccc2)[C@H]2CC[C@@H](C2)C1=O.

What is the InChIKey of (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one?

The InChIKey is BIPUPHKVAIKPGA-PMACEKPBSA-N. The full InChI is InChI=1S/C29H24ClFO3S/c1-2-17-8-9-18(23-13-12-21(30)16-25(23)31)15-24(17)26-27(32)19-10-11-20(14-19)28(26)34-29(35)33-22-6-4-3-5-7-22/h3-9,12-13,15-16,19-20H,2,10-11,14H2,1H3/t19-,20-/m0/s1.

What are the key properties of (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one?

(1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 507.03 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 89042355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).