6-(tert-butyldisulfanyl)hexanoic acid

C10H20O2S2 — CID 10263528

IUPAC6-(tert-butyldisulfanyl)hexanoic acid
SMILESCC(C)(C)SSCCCCCC(=O)O
InChIInChI=1S/C10H20O2S2/c1-10(2,3)14-13-8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyCMHMMVPWTSWSMP-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.81
Rot. Bonds7

About 6-(tert-butyldisulfanyl)hexanoic acid

6-(tert-butyldisulfanyl)hexanoic acid (PubChem CID 10263528) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 6-(tert-butyldisulfanyl)hexanoic acid.

Molecular Properties

Compound Name6-(tert-butyldisulfanyl)hexanoic acid
PubChem CID10263528
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC Name6-(tert-butyldisulfanyl)hexanoic acid
SMILESCC(C)(C)SSCCCCCC(=O)O
InChIInChI=1S/C10H20O2S2/c1-10(2,3)14-13-8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyCMHMMVPWTSWSMP-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(tert-butyldisulfanyl)hexanoyl chloride
CID 10354990
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
5-(tert-butyldisulfanyl)pentan-1-ol
CID 14965510
12-(acetyldisulfanyl)dodecanoic acid
CID 102500043
5-(butyldisulfanyl)pentanoic acid
CID 10331157
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butyldisulfanyl)hexanoic acid?
The IUPAC name of 6-(tert-butyldisulfanyl)hexanoic acid (CID 10263528) is 6-(tert-butyldisulfanyl)hexanoic acid.
What is the SMILES notation for 6-(tert-butyldisulfanyl)hexanoic acid?
The canonical SMILES for 6-(tert-butyldisulfanyl)hexanoic acid is CC(C)(C)SSCCCCCC(=O)O.
What is the InChIKey of 6-(tert-butyldisulfanyl)hexanoic acid?
The InChIKey is CMHMMVPWTSWSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-10(2,3)14-13-8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12).
What are the key properties of 6-(tert-butyldisulfanyl)hexanoic acid?
6-(tert-butyldisulfanyl)hexanoic acid has a molecular weight of 236.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butyldisulfanyl)hexanoic acid is sourced from PubChem (CID 10263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).