6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane

C32H66S2 — CID 154151409

IUPAC6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
SMILESCCCCCC(CCCCC)(CCCCC)SSC(CCCCC)(CCCCC)CCCCC
InChIInChI=1S/C32H66S2/c1-7-13-19-25-31(26-20-14-8-2,27-21-15-9-3)33-34-32(28-22-16-10-4,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3
InChIKeyBZRJOJRQWINOLM-UHFFFAOYSA-N
MW515.01 g/mol
LogP13.33
Rot. Bonds27

About 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane

6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane (PubChem CID 154151409) has the molecular formula C32H66S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane.

Molecular Properties

Compound Name6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
PubChem CID154151409
Molecular FormulaC32H66S2
Molecular Weight515.01 g/mol
Exact Mass514.46
IUPAC Name6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
SMILESCCCCCC(CCCCC)(CCCCC)SSC(CCCCC)(CCCCC)CCCCC
InChIInChI=1S/C32H66S2/c1-7-13-19-25-31(26-20-14-8-2,27-21-15-9-3)33-34-32(28-22-16-10-4,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3
InChIKeyBZRJOJRQWINOLM-UHFFFAOYSA-N
XLogP13.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 154104179
9-octylheptadecan-9-yl thiocyanate
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19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane
CID 90746294
calcium;hydride;octane
CID 173403164
11-methyl-11-nonylhenicosane
CID 19690388
10,10-dibutylicosane
CID 151498539
13-methyl-13-octylhentriacontane
CID 173152457
16,16,21,21-tetramethylhexatriacontane
CID 174880889

Frequently Asked Questions

What is the IUPAC name of 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane?
The IUPAC name of 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane (CID 154151409) is 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane.
What is the SMILES notation for 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane?
The canonical SMILES for 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane is CCCCCC(CCCCC)(CCCCC)SSC(CCCCC)(CCCCC)CCCCC.
What is the InChIKey of 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane?
The InChIKey is BZRJOJRQWINOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66S2/c1-7-13-19-25-31(26-20-14-8-2,27-21-15-9-3)33-34-32(28-22-16-10-4,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3.
What are the key properties of 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane?
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane has a molecular weight of 515.01 g/mol, XLogP of 13.33, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane is sourced from PubChem (CID 154151409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).