21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene

C24H32O5S — CID 58954439

IUPAC21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
SMILESc1ccc(CSc2ccc3c(c2)OCCOCCOCCOCCCCCO3)cc1
InChIInChI=1S/C24H32O5S/c1-3-7-21(8-4-1)20-30-22-9-10-23-24(19-22)29-18-17-27-16-15-26-14-13-25-11-5-2-6-12-28-23/h1,3-4,7-10,19H,2,5-6,11-18,20H2
InChIKeySBAUAJRWVKUKCB-UHFFFAOYSA-N
MW432.58 g/mol
LogP4.97
Rot. Bonds3

About 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene

21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene (PubChem CID 58954439) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene.

Molecular Properties

Compound Name21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
PubChem CID58954439
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
SMILESc1ccc(CSc2ccc3c(c2)OCCOCCOCCOCCCCCO3)cc1
InChIInChI=1S/C24H32O5S/c1-3-7-21(8-4-1)20-30-22-9-10-23-24(19-22)29-18-17-27-16-15-26-14-13-25-11-5-2-6-12-28-23/h1,3-4,7-10,19H,2,5-6,11-18,20H2
InChIKeySBAUAJRWVKUKCB-UHFFFAOYSA-N
XLogP4.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene with MolForge

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Related Compounds

[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478828
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide
CID 7976669
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
CID 100988044
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
CID 115480164

Frequently Asked Questions

What is the IUPAC name of 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The IUPAC name of 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene (CID 58954439) is 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene.
What is the SMILES notation for 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The canonical SMILES for 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene is c1ccc(CSc2ccc3c(c2)OCCOCCOCCOCCCCCO3)cc1.
What is the InChIKey of 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The InChIKey is SBAUAJRWVKUKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5S/c1-3-7-21(8-4-1)20-30-22-9-10-23-24(19-22)29-18-17-27-16-15-26-14-13-25-11-5-2-6-12-28-23/h1,3-4,7-10,19H,2,5-6,11-18,20H2.
What are the key properties of 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene has a molecular weight of 432.58 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene is sourced from PubChem (CID 58954439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).