26,27-bis(methylsulfanyl)pentatriacontan-2-one

C37H74OS2 — CID 634631

IUPAC26,27-bis(methylsulfanyl)pentatriacontan-2-one
SMILESCCCCCCCCC(SC)C(CCCCCCCCCCCCCCCCCCCCCCCC(C)=O)SC
InChIInChI=1S/C37H74OS2/c1-5-6-7-8-27-30-33-36(39-3)37(40-4)34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35(2)38/h36-37H,5-34H2,1-4H3
InChIKeyTZFHKLHUEMFFJC-UHFFFAOYSA-N
MW599.13 g/mol
LogP13.76
Rot. Bonds34

About 26,27-bis(methylsulfanyl)pentatriacontan-2-one

26,27-bis(methylsulfanyl)pentatriacontan-2-one (PubChem CID 634631) has the molecular formula C37H74OS2 and a molecular weight of 599.13 g/mol. Its IUPAC name is 26,27-bis(methylsulfanyl)pentatriacontan-2-one.

Molecular Properties

Compound Name26,27-bis(methylsulfanyl)pentatriacontan-2-one
PubChem CID634631
Molecular FormulaC37H74OS2
Molecular Weight599.13 g/mol
Exact Mass598.52
IUPAC Name26,27-bis(methylsulfanyl)pentatriacontan-2-one
SMILESCCCCCCCCC(SC)C(CCCCCCCCCCCCCCCCCCCCCCCC(C)=O)SC
InChIInChI=1S/C37H74OS2/c1-5-6-7-8-27-30-33-36(39-3)37(40-4)34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35(2)38/h36-37H,5-34H2,1-4H3
InChIKeyTZFHKLHUEMFFJC-UHFFFAOYSA-N
XLogP13.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 9,10-bis(methylsulfanyl)octadecanoate
CID 612462
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
17-methylpentacosan-2-one
CID 57068605
10-hydroxynonadecan-2-one
CID 15922920
(13R)-13-hydroxynonadecan-2-one
CID 58468474
(7S)-7-hydroxydotriacontan-2-one
CID 162871149
heptadecan-2-one;hexadecan-2-one;10-hydroxyheptadecan-2-one;11-hydroxyheptadecan-2-one;pentadecan-2-one
CID 163962399

Frequently Asked Questions

What is the IUPAC name of 26,27-bis(methylsulfanyl)pentatriacontan-2-one?
The IUPAC name of 26,27-bis(methylsulfanyl)pentatriacontan-2-one (CID 634631) is 26,27-bis(methylsulfanyl)pentatriacontan-2-one.
What is the SMILES notation for 26,27-bis(methylsulfanyl)pentatriacontan-2-one?
The canonical SMILES for 26,27-bis(methylsulfanyl)pentatriacontan-2-one is CCCCCCCCC(SC)C(CCCCCCCCCCCCCCCCCCCCCCCC(C)=O)SC.
What is the InChIKey of 26,27-bis(methylsulfanyl)pentatriacontan-2-one?
The InChIKey is TZFHKLHUEMFFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74OS2/c1-5-6-7-8-27-30-33-36(39-3)37(40-4)34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35(2)38/h36-37H,5-34H2,1-4H3.
What are the key properties of 26,27-bis(methylsulfanyl)pentatriacontan-2-one?
26,27-bis(methylsulfanyl)pentatriacontan-2-one has a molecular weight of 599.13 g/mol, XLogP of 13.76, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26,27-bis(methylsulfanyl)pentatriacontan-2-one is sourced from PubChem (CID 634631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).