S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate

C31H42O2S — CID 155712373

IUPACS-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)SCCCOc1ccccc1C1=Cc2ccccc2CCC1
InChIInChI=1S/C31H42O2S/c1-23(22-30(2,3)4)31(5,6)29(32)34-20-12-19-33-28-18-10-9-17-27(28)26-16-11-15-24-13-7-8-14-25(24)21-26/h7-10,13-14,17-18,21,23H,11-12,15-16,19-20,22H2,1-6H3
InChIKeyMMXPTIRMPCSZSA-UHFFFAOYSA-N
MW478.74 g/mol
LogP8.69
Rot. Bonds9

About S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate

S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate (PubChem CID 155712373) has the molecular formula C31H42O2S and a molecular weight of 478.74 g/mol. Its IUPAC name is S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate.

Molecular Properties

Compound NameS-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate
PubChem CID155712373
Molecular FormulaC31H42O2S
Molecular Weight478.74 g/mol
Exact Mass478.29
IUPAC NameS-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)SCCCOc1ccccc1C1=Cc2ccccc2CCC1
InChIInChI=1S/C31H42O2S/c1-23(22-30(2,3)4)31(5,6)29(32)34-20-12-19-33-28-18-10-9-17-27(28)26-16-11-15-24-13-7-8-14-25(24)21-26/h7-10,13-14,17-18,21,23H,11-12,15-16,19-20,22H2,1-6H3
InChIKeyMMXPTIRMPCSZSA-UHFFFAOYSA-N
XLogP8.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate?
The IUPAC name of S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate (CID 155712373) is S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate.
What is the SMILES notation for S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate?
The canonical SMILES for S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate is CC(CC(C)(C)C)C(C)(C)C(=O)SCCCOc1ccccc1C1=Cc2ccccc2CCC1.
What is the InChIKey of S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate?
The InChIKey is MMXPTIRMPCSZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O2S/c1-23(22-30(2,3)4)31(5,6)29(32)34-20-12-19-33-28-18-10-9-17-27(28)26-16-11-15-24-13-7-8-14-25(24)21-26/h7-10,13-14,17-18,21,23H,11-12,15-16,19-20,22H2,1-6H3.
What are the key properties of S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate?
S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate has a molecular weight of 478.74 g/mol, XLogP of 8.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate is sourced from PubChem (CID 155712373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).