S-(12-chloro-12-oxododecyl) ethanethioate

C14H25ClO2S — CID 71416924

IUPACS-(12-chloro-12-oxododecyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCCC(=O)Cl
InChIInChI=1S/C14H25ClO2S/c1-13(16)18-12-10-8-6-4-2-3-5-7-9-11-14(15)17/h2-12H2,1H3
InChIKeyXYLHWWLJBCTQEZ-UHFFFAOYSA-N
MW292.87 g/mol
LogP4.93
Rot. Bonds12

About S-(12-chloro-12-oxododecyl) ethanethioate

S-(12-chloro-12-oxododecyl) ethanethioate (PubChem CID 71416924) has the molecular formula C14H25ClO2S and a molecular weight of 292.87 g/mol. Its IUPAC name is S-(12-chloro-12-oxododecyl) ethanethioate.

Molecular Properties

Compound NameS-(12-chloro-12-oxododecyl) ethanethioate
PubChem CID71416924
Molecular FormulaC14H25ClO2S
Molecular Weight292.87 g/mol
Exact Mass292.13
IUPAC NameS-(12-chloro-12-oxododecyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCCC(=O)Cl
InChIInChI=1S/C14H25ClO2S/c1-13(16)18-12-10-8-6-4-2-3-5-7-9-11-14(15)17/h2-12H2,1H3
InChIKeyXYLHWWLJBCTQEZ-UHFFFAOYSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.87
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-heptadecyl ethanethioate
CID 540884
ethyl 11-acetylsulfanylundecanoate
CID 122387380
S-(5-oxohept-6-enyl) ethanethioate
CID 139751819
S-(7-oxoheptyl) ethanethioate
CID 10631482
6-(tert-butyldisulfanyl)hexanoyl chloride
CID 10354990
S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate
CID 167600523
nonadecanoyl chloride
CID 4250939
S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate
CID 21328924
S-(10-cyanodecyl) ethanethioate
CID 538176
S-(4-chlorosulfonylbutyl) ethanethioate
CID 55279687
12-acetylsulfanyldodecyl 2-chloroacetate
CID 101437567
S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
CID 167600522

Frequently Asked Questions

What is the IUPAC name of S-(12-chloro-12-oxododecyl) ethanethioate?
The IUPAC name of S-(12-chloro-12-oxododecyl) ethanethioate (CID 71416924) is S-(12-chloro-12-oxododecyl) ethanethioate.
What is the SMILES notation for S-(12-chloro-12-oxododecyl) ethanethioate?
The canonical SMILES for S-(12-chloro-12-oxododecyl) ethanethioate is CC(=O)SCCCCCCCCCCCC(=O)Cl.
What is the InChIKey of S-(12-chloro-12-oxododecyl) ethanethioate?
The InChIKey is XYLHWWLJBCTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO2S/c1-13(16)18-12-10-8-6-4-2-3-5-7-9-11-14(15)17/h2-12H2,1H3.
What are the key properties of S-(12-chloro-12-oxododecyl) ethanethioate?
S-(12-chloro-12-oxododecyl) ethanethioate has a molecular weight of 292.87 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(12-chloro-12-oxododecyl) ethanethioate is sourced from PubChem (CID 71416924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).