5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane

C17H29NOS2 — CID 159978381

IUPAC5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane
SMILESCC.CN(C)CCSSCCCC(=O)Cc1ccccc1
InChIInChI=1S/C15H23NOS2.C2H6/c1-16(2)10-12-19-18-11-6-9-15(17)13-14-7-4-3-5-8-14;1-2/h3-5,7-8H,6,9-13H2,1-2H3;1-2H3
InChIKeyOFLITADPKIEHFZ-UHFFFAOYSA-N
MW327.56 g/mol
LogP4.55
Rot. Bonds10

About 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane

5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane (PubChem CID 159978381) has the molecular formula C17H29NOS2 and a molecular weight of 327.56 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane
PubChem CID159978381
Molecular FormulaC17H29NOS2
Molecular Weight327.56 g/mol
Exact Mass327.17
IUPAC Name5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane
SMILESCC.CN(C)CCSSCCCC(=O)Cc1ccccc1
InChIInChI=1S/C15H23NOS2.C2H6/c1-16(2)10-12-19-18-11-6-9-15(17)13-14-7-4-3-5-8-14;1-2/h3-5,7-8H,6,9-13H2,1-2H3;1-2H3
InChIKeyOFLITADPKIEHFZ-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane?
The IUPAC name of 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane (CID 159978381) is 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane.
What is the SMILES notation for 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane?
The canonical SMILES for 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane is CC.CN(C)CCSSCCCC(=O)Cc1ccccc1.
What is the InChIKey of 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane?
The InChIKey is OFLITADPKIEHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS2.C2H6/c1-16(2)10-12-19-18-11-6-9-15(17)13-14-7-4-3-5-8-14;1-2/h3-5,7-8H,6,9-13H2,1-2H3;1-2H3.
What are the key properties of 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane?
5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane has a molecular weight of 327.56 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane is sourced from PubChem (CID 159978381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).