2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane

C81H164S5 — CID 159426871

IUPAC2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane
SMILESCCCCCCCCCCCCCCCSC(SCCCCCCCCCCCCC)(SCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(SCCCCCCCCCCC)SCCCCCCCCCCCC
InChIInChI=1S/C81H164S5/c1-7-13-19-25-31-37-42-45-49-55-61-67-73-79-86-81(84-77-71-65-59-53-47-40-34-28-22-16-10-4,85-78-72-66-60-54-48-44-39-33-27-21-15-9-3)80(82-75-69-63-57-51-36-30-24-18-12-6,83-76-70-64-58-52-41-35-29-23-17-11-5)74-68-62-56-50-46-43-38-32-26-20-14-8-2/h7-79H2,1-6H3
InChIKeyUYZLRZOPBRCIEZ-UHFFFAOYSA-N
MW1298.54 g/mol
LogP32.65
Rot. Bonds79

About 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane

2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane (PubChem CID 159426871) has the molecular formula C81H164S5 and a molecular weight of 1298.54 g/mol. Its IUPAC name is 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane.

Molecular Properties

Compound Name2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane
PubChem CID159426871
Molecular FormulaC81H164S5
Molecular Weight1298.54 g/mol
Exact Mass1297.14
IUPAC Name2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane
SMILESCCCCCCCCCCCCCCCSC(SCCCCCCCCCCCCC)(SCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(SCCCCCCCCCCC)SCCCCCCCCCCCC
InChIInChI=1S/C81H164S5/c1-7-13-19-25-31-37-42-45-49-55-61-67-73-79-86-81(84-77-71-65-59-53-47-40-34-28-22-16-10-4,85-78-72-66-60-54-48-44-39-33-27-21-15-9-3)80(82-75-69-63-57-51-36-30-24-18-12-6,83-76-70-64-58-52-41-35-29-23-17-11-5)74-68-62-56-50-46-43-38-32-26-20-14-8-2/h7-79H2,1-6H3
InChIKeyUYZLRZOPBRCIEZ-UHFFFAOYSA-N
XLogP32.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds79
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.54
LogP ≤ 532.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane
CID 90746294
1-tert-butylsulfanylhexane
CID 12957071
4-heptylsulfanyloctane-4-thiol
CID 173460419
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
2,2-bis(butylsulfanyl)dodecanoic acid
CID 88667965
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
6,6-dipentylpentadecane
CID 152650171

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane?
The IUPAC name of 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane (CID 159426871) is 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane.
What is the SMILES notation for 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane?
The canonical SMILES for 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane is CCCCCCCCCCCCCCCSC(SCCCCCCCCCCCCC)(SCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(SCCCCCCCCCCC)SCCCCCCCCCCCC.
What is the InChIKey of 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane?
The InChIKey is UYZLRZOPBRCIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H164S5/c1-7-13-19-25-31-37-42-45-49-55-61-67-73-79-86-81(84-77-71-65-59-53-47-40-34-28-22-16-10-4,85-78-72-66-60-54-48-44-39-33-27-21-15-9-3)80(82-75-69-63-57-51-36-30-24-18-12-6,83-76-70-64-58-52-41-35-29-23-17-11-5)74-68-62-56-50-46-43-38-32-26-20-14-8-2/h7-79H2,1-6H3.
What are the key properties of 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane?
2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane has a molecular weight of 1298.54 g/mol, XLogP of 32.65, 79 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane is sourced from PubChem (CID 159426871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).