4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride

C18H25ClO6S — CID 100988044

IUPAC4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
SMILESO=C(Cl)CCCSc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C18H25ClO6S/c19-18(20)2-1-13-26-15-3-4-16-17(14-15)25-12-10-23-8-6-21-5-7-22-9-11-24-16/h3-4,14H,1-2,5-13H2
InChIKeyKSIFTHQCGXKZBC-UHFFFAOYSA-N
MW404.91 g/mol
LogP3.15
Rot. Bonds5

About 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride

4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride (PubChem CID 100988044) has the molecular formula C18H25ClO6S and a molecular weight of 404.91 g/mol. Its IUPAC name is 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride.

Molecular Properties

Compound Name4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
PubChem CID100988044
Molecular FormulaC18H25ClO6S
Molecular Weight404.91 g/mol
Exact Mass404.11
IUPAC Name4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
SMILESO=C(Cl)CCCSc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C18H25ClO6S/c19-18(20)2-1-13-26-15-3-4-16-17(14-15)25-12-10-23-8-6-21-5-7-22-9-11-24-16/h3-4,14H,1-2,5-13H2
InChIKeyKSIFTHQCGXKZBC-UHFFFAOYSA-N
XLogP3.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
N-[(1R,3R)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 154889185
4-(4-chlorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 4851834
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116

Frequently Asked Questions

What is the IUPAC name of 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride?
The IUPAC name of 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride (CID 100988044) is 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride.
What is the SMILES notation for 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride?
The canonical SMILES for 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride is O=C(Cl)CCCSc1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride?
The InChIKey is KSIFTHQCGXKZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO6S/c19-18(20)2-1-13-26-15-3-4-16-17(14-15)25-12-10-23-8-6-21-5-7-22-9-11-24-16/h3-4,14H,1-2,5-13H2.
What are the key properties of 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride?
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride has a molecular weight of 404.91 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride is sourced from PubChem (CID 100988044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).