6-dodecylsulfanyl-1-phenylhexane-1,3-dione

C24H38O2S — CID 19005256

IUPAC6-dodecylsulfanyl-1-phenylhexane-1,3-dione
SMILESCCCCCCCCCCCCSCCCC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C24H38O2S/c1-2-3-4-5-6-7-8-9-10-14-19-27-20-15-18-23(25)21-24(26)22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3
InChIKeyHPDHXPXOMFFURV-UHFFFAOYSA-N
MW390.63 g/mol
LogP7.26
Rot. Bonds18

About 6-dodecylsulfanyl-1-phenylhexane-1,3-dione

6-dodecylsulfanyl-1-phenylhexane-1,3-dione (PubChem CID 19005256) has the molecular formula C24H38O2S and a molecular weight of 390.63 g/mol. Its IUPAC name is 6-dodecylsulfanyl-1-phenylhexane-1,3-dione.

Molecular Properties

Compound Name6-dodecylsulfanyl-1-phenylhexane-1,3-dione
PubChem CID19005256
Molecular FormulaC24H38O2S
Molecular Weight390.63 g/mol
Exact Mass390.26
IUPAC Name6-dodecylsulfanyl-1-phenylhexane-1,3-dione
SMILESCCCCCCCCCCCCSCCCC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C24H38O2S/c1-2-3-4-5-6-7-8-9-10-14-19-27-20-15-18-23(25)21-24(26)22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3
InChIKeyHPDHXPXOMFFURV-UHFFFAOYSA-N
XLogP7.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dodecylsulfanyl-1-phenylhexane-1,3-dione?
The IUPAC name of 6-dodecylsulfanyl-1-phenylhexane-1,3-dione (CID 19005256) is 6-dodecylsulfanyl-1-phenylhexane-1,3-dione.
What is the SMILES notation for 6-dodecylsulfanyl-1-phenylhexane-1,3-dione?
The canonical SMILES for 6-dodecylsulfanyl-1-phenylhexane-1,3-dione is CCCCCCCCCCCCSCCCC(=O)CC(=O)c1ccccc1.
What is the InChIKey of 6-dodecylsulfanyl-1-phenylhexane-1,3-dione?
The InChIKey is HPDHXPXOMFFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2S/c1-2-3-4-5-6-7-8-9-10-14-19-27-20-15-18-23(25)21-24(26)22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3.
What are the key properties of 6-dodecylsulfanyl-1-phenylhexane-1,3-dione?
6-dodecylsulfanyl-1-phenylhexane-1,3-dione has a molecular weight of 390.63 g/mol, XLogP of 7.26, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecylsulfanyl-1-phenylhexane-1,3-dione is sourced from PubChem (CID 19005256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).