S-(7-anilino-7-oxoheptyl) ethanethioate

C15H21NO2S — CID 11254470

IUPACS-(7-anilino-7-oxoheptyl) ethanethioate
SMILESCC(=O)SCCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C15H21NO2S/c1-13(17)19-12-8-3-2-7-11-15(18)16-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,18)
InChIKeyBNRRQLIZKKTJIO-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.86
Rot. Bonds8

About S-(7-anilino-7-oxoheptyl) ethanethioate

S-(7-anilino-7-oxoheptyl) ethanethioate (PubChem CID 11254470) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is S-(7-anilino-7-oxoheptyl) ethanethioate.

Molecular Properties

Compound NameS-(7-anilino-7-oxoheptyl) ethanethioate
PubChem CID11254470
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC NameS-(7-anilino-7-oxoheptyl) ethanethioate
SMILESCC(=O)SCCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C15H21NO2S/c1-13(17)19-12-8-3-2-7-11-15(18)16-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,18)
InChIKeyBNRRQLIZKKTJIO-UHFFFAOYSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of S-(7-anilino-7-oxoheptyl) ethanethioate?
The IUPAC name of S-(7-anilino-7-oxoheptyl) ethanethioate (CID 11254470) is S-(7-anilino-7-oxoheptyl) ethanethioate.
What is the SMILES notation for S-(7-anilino-7-oxoheptyl) ethanethioate?
The canonical SMILES for S-(7-anilino-7-oxoheptyl) ethanethioate is CC(=O)SCCCCCCC(=O)Nc1ccccc1.
What is the InChIKey of S-(7-anilino-7-oxoheptyl) ethanethioate?
The InChIKey is BNRRQLIZKKTJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-13(17)19-12-8-3-2-7-11-15(18)16-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,18).
What are the key properties of S-(7-anilino-7-oxoheptyl) ethanethioate?
S-(7-anilino-7-oxoheptyl) ethanethioate has a molecular weight of 279.40 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-anilino-7-oxoheptyl) ethanethioate is sourced from PubChem (CID 11254470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).