2-dodecylsulfanyl-1-phenylethanone

C20H32OS — CID 11313240

IUPAC2-dodecylsulfanyl-1-phenylethanone
SMILESCCCCCCCCCCCCSCC(=O)c1ccccc1
InChIInChI=1S/C20H32OS/c1-2-3-4-5-6-7-8-9-10-14-17-22-18-20(21)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKeyMWFGMEKTBYGCMW-UHFFFAOYSA-N
MW320.54 g/mol
LogP6.52
Rot. Bonds14

About 2-dodecylsulfanyl-1-phenylethanone

2-dodecylsulfanyl-1-phenylethanone (PubChem CID 11313240) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is 2-dodecylsulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-dodecylsulfanyl-1-phenylethanone
PubChem CID11313240
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name2-dodecylsulfanyl-1-phenylethanone
SMILESCCCCCCCCCCCCSCC(=O)c1ccccc1
InChIInChI=1S/C20H32OS/c1-2-3-4-5-6-7-8-9-10-14-17-22-18-20(21)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKeyMWFGMEKTBYGCMW-UHFFFAOYSA-N
XLogP6.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-1-phenylethanone?
The IUPAC name of 2-dodecylsulfanyl-1-phenylethanone (CID 11313240) is 2-dodecylsulfanyl-1-phenylethanone.
What is the SMILES notation for 2-dodecylsulfanyl-1-phenylethanone?
The canonical SMILES for 2-dodecylsulfanyl-1-phenylethanone is CCCCCCCCCCCCSCC(=O)c1ccccc1.
What is the InChIKey of 2-dodecylsulfanyl-1-phenylethanone?
The InChIKey is MWFGMEKTBYGCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32OS/c1-2-3-4-5-6-7-8-9-10-14-17-22-18-20(21)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3.
What are the key properties of 2-dodecylsulfanyl-1-phenylethanone?
2-dodecylsulfanyl-1-phenylethanone has a molecular weight of 320.54 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-1-phenylethanone is sourced from PubChem (CID 11313240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).