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

C23H24O2S — CID 155221914

IUPACS-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate
SMILESC=CC(=O)SCCCOc1ccccc1C1=Cc2ccccc2CCC1
InChIInChI=1S/C23H24O2S/c1-2-23(24)26-16-8-15-25-22-14-6-5-13-21(22)20-12-7-11-18-9-3-4-10-19(18)17-20/h2-6,9-10,13-14,17H,1,7-8,11-12,15-16H2
InChIKeyNJHUZRRTVDYSQR-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.78
Rot. Bonds7

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

S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate (PubChem CID 155221914) has the molecular formula C23H24O2S and a molecular weight of 364.51 g/mol. Its IUPAC name is S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate
PubChem CID155221914
Molecular FormulaC23H24O2S
Molecular Weight364.51 g/mol
Exact Mass364.15
IUPAC NameS-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate
SMILESC=CC(=O)SCCCOc1ccccc1C1=Cc2ccccc2CCC1
InChIInChI=1S/C23H24O2S/c1-2-23(24)26-16-8-15-25-22-14-6-5-13-21(22)20-12-7-11-18-9-3-4-10-19(18)17-20/h2-6,9-10,13-14,17H,1,7-8,11-12,15-16H2
InChIKeyNJHUZRRTVDYSQR-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] prop-2-enethioate?
The IUPAC name of S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate (CID 155221914) is S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate.
What is the SMILES notation for S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate?
The canonical SMILES for S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate is C=CC(=O)SCCCOc1ccccc1C1=Cc2ccccc2CCC1.
What is the InChIKey of S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate?
The InChIKey is NJHUZRRTVDYSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S/c1-2-23(24)26-16-8-15-25-22-14-6-5-13-21(22)20-12-7-11-18-9-3-4-10-19(18)17-20/h2-6,9-10,13-14,17H,1,7-8,11-12,15-16H2.
What are the key properties of S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate?
S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] prop-2-enethioate has a molecular weight of 364.51 g/mol, XLogP of 5.78, 7 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] prop-2-enethioate is sourced from PubChem (CID 155221914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).