12-(acetyldisulfanyl)dodecanoic acid

C14H26O3S2 — CID 102500043

IUPAC12-(acetyldisulfanyl)dodecanoic acid
SMILESCC(=O)SSCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H26O3S2/c1-13(15)19-18-12-10-8-6-4-2-3-5-7-9-11-14(16)17/h2-12H2,1H3,(H,16,17)
InChIKeyDAZKVRHMRBLOCZ-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.90
Rot. Bonds13

About 12-(acetyldisulfanyl)dodecanoic acid

12-(acetyldisulfanyl)dodecanoic acid (PubChem CID 102500043) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 12-(acetyldisulfanyl)dodecanoic acid.

Molecular Properties

Compound Name12-(acetyldisulfanyl)dodecanoic acid
PubChem CID102500043
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC Name12-(acetyldisulfanyl)dodecanoic acid
SMILESCC(=O)SSCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H26O3S2/c1-13(15)19-18-12-10-8-6-4-2-3-5-7-9-11-14(16)17/h2-12H2,1H3,(H,16,17)
InChIKeyDAZKVRHMRBLOCZ-UHFFFAOYSA-N
XLogP4.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
5-(butyldisulfanyl)pentanoic acid
CID 10331157
6-(tert-butyldisulfanyl)hexanoic acid
CID 10263528
8-propan-2-ylsulfanyloctanoic acid
CID 18796036
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
methanol;tridecanedioic acid
CID 175511493
hexanedioic acid;propan-2-one
CID 158520683
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715

Frequently Asked Questions

What is the IUPAC name of 12-(acetyldisulfanyl)dodecanoic acid?
The IUPAC name of 12-(acetyldisulfanyl)dodecanoic acid (CID 102500043) is 12-(acetyldisulfanyl)dodecanoic acid.
What is the SMILES notation for 12-(acetyldisulfanyl)dodecanoic acid?
The canonical SMILES for 12-(acetyldisulfanyl)dodecanoic acid is CC(=O)SSCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-(acetyldisulfanyl)dodecanoic acid?
The InChIKey is DAZKVRHMRBLOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S2/c1-13(15)19-18-12-10-8-6-4-2-3-5-7-9-11-14(16)17/h2-12H2,1H3,(H,16,17).
What are the key properties of 12-(acetyldisulfanyl)dodecanoic acid?
12-(acetyldisulfanyl)dodecanoic acid has a molecular weight of 306.49 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(acetyldisulfanyl)dodecanoic acid is sourced from PubChem (CID 102500043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).