hexadecyl 2-acetyl-3-oxobutanedithioate

C22H40O2S2 — CID 174620875

IUPAChexadecyl 2-acetyl-3-oxobutanedithioate
SMILESCCCCCCCCCCCCCCCCSC(=S)C(C(C)=O)C(C)=O
InChIInChI=1S/C22H40O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(25)21(19(2)23)20(3)24/h21H,4-18H2,1-3H3
InChIKeyHSEPJSYLSVDJFU-UHFFFAOYSA-N
MW400.69 g/mol
LogP7.32
Rot. Bonds18

About hexadecyl 2-acetyl-3-oxobutanedithioate

hexadecyl 2-acetyl-3-oxobutanedithioate (PubChem CID 174620875) has the molecular formula C22H40O2S2 and a molecular weight of 400.69 g/mol. Its IUPAC name is hexadecyl 2-acetyl-3-oxobutanedithioate.

Molecular Properties

Compound Namehexadecyl 2-acetyl-3-oxobutanedithioate
PubChem CID174620875
Molecular FormulaC22H40O2S2
Molecular Weight400.69 g/mol
Exact Mass400.25
IUPAC Namehexadecyl 2-acetyl-3-oxobutanedithioate
SMILESCCCCCCCCCCCCCCCCSC(=S)C(C(C)=O)C(C)=O
InChIInChI=1S/C22H40O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(25)21(19(2)23)20(3)24/h21H,4-18H2,1-3H3
InChIKeyHSEPJSYLSVDJFU-UHFFFAOYSA-N
XLogP7.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-heptadecyl ethanethioate
CID 540884
pentyl ethanedithioate
CID 157162445
dodecyl 2-cyanopropanedithioate
CID 102200070
undecylsulfanylformic acid
CID 140960974
heptyl carbamodithioate
CID 3738854
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
sodium;hydride;octyl carbamodithioate
CID 175140209
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
S-butyl nonanethioate
CID 10421399

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-acetyl-3-oxobutanedithioate?
The IUPAC name of hexadecyl 2-acetyl-3-oxobutanedithioate (CID 174620875) is hexadecyl 2-acetyl-3-oxobutanedithioate.
What is the SMILES notation for hexadecyl 2-acetyl-3-oxobutanedithioate?
The canonical SMILES for hexadecyl 2-acetyl-3-oxobutanedithioate is CCCCCCCCCCCCCCCCSC(=S)C(C(C)=O)C(C)=O.
What is the InChIKey of hexadecyl 2-acetyl-3-oxobutanedithioate?
The InChIKey is HSEPJSYLSVDJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(25)21(19(2)23)20(3)24/h21H,4-18H2,1-3H3.
What are the key properties of hexadecyl 2-acetyl-3-oxobutanedithioate?
hexadecyl 2-acetyl-3-oxobutanedithioate has a molecular weight of 400.69 g/mol, XLogP of 7.32, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-acetyl-3-oxobutanedithioate is sourced from PubChem (CID 174620875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).