1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione

C63H112O2S6 — CID 167591392

IUPAC1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione
SMILESO=C(CCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1)CC(=O)CCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1
InChIInChI=1S/C63H112O2S6/c64-54(37-45-62(39-19-47-66-56-25-7-1-8-26-56,40-20-48-67-57-27-9-2-10-28-57)41-21-49-68-58-29-11-3-12-30-58)53-55(65)38-46-63(42-22-50-69-59-31-13-4-14-32-59,43-23-51-70-60-33-15-5-16-34-60)44-24-52-71-61-35-17-6-18-36-61/h56-61H,1-53H2
InChIKeyQFGLHERCNMUYCH-UHFFFAOYSA-N
MW1093.99 g/mol
LogP21.12
Rot. Bonds38

About 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione

1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione (PubChem CID 167591392) has the molecular formula C63H112O2S6 and a molecular weight of 1093.99 g/mol. Its IUPAC name is 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione.

Molecular Properties

Compound Name1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione
PubChem CID167591392
Molecular FormulaC63H112O2S6
Molecular Weight1093.99 g/mol
Exact Mass1092.70
IUPAC Name1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione
SMILESO=C(CCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1)CC(=O)CCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1
InChIInChI=1S/C63H112O2S6/c64-54(37-45-62(39-19-47-66-56-25-7-1-8-26-56,40-20-48-67-57-27-9-2-10-28-57)41-21-49-68-58-29-11-3-12-30-58)53-55(65)38-46-63(42-22-50-69-59-31-13-4-14-32-59,43-23-51-70-60-33-15-5-16-34-60)44-24-52-71-61-35-17-6-18-36-61/h56-61H,1-53H2
InChIKeyQFGLHERCNMUYCH-UHFFFAOYSA-N
XLogP21.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.99
LogP ≤ 521.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione with MolForge

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Related Compounds

4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane
CID 167565445
1,9-bis(cyclohexylsulfanyl)-4,6-bis(3-cyclohexylsulfanylpropyl)nonane-4,6-diol
CID 167634347
3-cycloheptylsulfanylpropanoic acid
CID 82926098
(1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate
CID 88619977
5-cyclohexylsulfanyl-2-(cyclopropylamino)-2-methylpentan-1-ol
CID 64808099
3-cyclopentylsulfanylpropanehydrazide
CID 60782274
4-cyclopentylsulfanylbutylcyclohexane
CID 166876446
2-amino-5-cyclopentylsulfanyl-2-methylpentan-1-ol
CID 64806339
ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 63115258
6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid
CID 63115953
butylsulfanylcycloheptane
CID 14970942
N-(2-cyclopentylsulfanylethyl)cyclopropanecarboxamide
CID 94101555

Frequently Asked Questions

What is the IUPAC name of 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione?
The IUPAC name of 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione (CID 167591392) is 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione.
What is the SMILES notation for 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione?
The canonical SMILES for 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione is O=C(CCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1)CC(=O)CCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1.
What is the InChIKey of 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione?
The InChIKey is QFGLHERCNMUYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H112O2S6/c64-54(37-45-62(39-19-47-66-56-25-7-1-8-26-56,40-20-48-67-57-27-9-2-10-28-57)41-21-49-68-58-29-11-3-12-30-58)53-55(65)38-46-63(42-22-50-69-59-31-13-4-14-32-59,43-23-51-70-60-33-15-5-16-34-60)44-24-52-71-61-35-17-6-18-36-61/h56-61H,1-53H2.
What are the key properties of 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione?
1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione has a molecular weight of 1093.99 g/mol, XLogP of 21.12, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione is sourced from PubChem (CID 167591392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).