nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate

C25H30O3S — CID 21489292

IUPACnonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate
SMILESCCCCCCCCCOC(=O)Cc1ccc2c(c1)SCc1ccccc1C2=O
InChIInChI=1S/C25H30O3S/c1-2-3-4-5-6-7-10-15-28-24(26)17-19-13-14-22-23(16-19)29-18-20-11-8-9-12-21(20)25(22)27/h8-9,11-14,16H,2-7,10,15,17-18H2,1H3
InChIKeyJXGXGTLYIWOHKG-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.36
Rot. Bonds10

About nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate

nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate (PubChem CID 21489292) has the molecular formula C25H30O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate.

Molecular Properties

Compound Namenonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate
PubChem CID21489292
Molecular FormulaC25H30O3S
Molecular Weight410.58 g/mol
Exact Mass410.19
IUPAC Namenonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate
SMILESCCCCCCCCCOC(=O)Cc1ccc2c(c1)SCc1ccccc1C2=O
InChIInChI=1S/C25H30O3S/c1-2-3-4-5-6-7-10-15-28-24(26)17-19-13-14-22-23(16-19)29-18-20-11-8-9-12-21(20)25(22)27/h8-9,11-14,16H,2-7,10,15,17-18H2,1H3
InChIKeyJXGXGTLYIWOHKG-UHFFFAOYSA-N
XLogP6.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
decyl 2-(4-phenylphenyl)acetate
CID 121280824
octyl 2-phenylacetate;oxophosphanium
CID 160645862
decyl 2-[4-(2-chlorophenyl)phenyl]acetate
CID 121325059
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401

Frequently Asked Questions

What is the IUPAC name of nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate?
The IUPAC name of nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate (CID 21489292) is nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate.
What is the SMILES notation for nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate?
The canonical SMILES for nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate is CCCCCCCCCOC(=O)Cc1ccc2c(c1)SCc1ccccc1C2=O.
What is the InChIKey of nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate?
The InChIKey is JXGXGTLYIWOHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3S/c1-2-3-4-5-6-7-10-15-28-24(26)17-19-13-14-22-23(16-19)29-18-20-11-8-9-12-21(20)25(22)27/h8-9,11-14,16H,2-7,10,15,17-18H2,1H3.
What are the key properties of nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate?
nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate has a molecular weight of 410.58 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate is sourced from PubChem (CID 21489292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).