S-(7-anilino-7-oxoheptyl) propanethioate

C16H23NO2S — CID 11426384

IUPACS-(7-anilino-7-oxoheptyl) propanethioate
SMILESCCC(=O)SCCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C16H23NO2S/c1-2-16(19)20-13-9-4-3-8-12-15(18)17-14-10-6-5-7-11-14/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,17,18)
InChIKeyNXPKFPQVENMQGQ-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.25
Rot. Bonds9

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

S-(7-anilino-7-oxoheptyl) propanethioate (PubChem CID 11426384) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is S-(7-anilino-7-oxoheptyl) propanethioate.

Molecular Properties

Compound NameS-(7-anilino-7-oxoheptyl) propanethioate
PubChem CID11426384
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameS-(7-anilino-7-oxoheptyl) propanethioate
SMILESCCC(=O)SCCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C16H23NO2S/c1-2-16(19)20-13-9-4-3-8-12-15(18)17-14-10-6-5-7-11-14/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,17,18)
InChIKeyNXPKFPQVENMQGQ-UHFFFAOYSA-N
XLogP4.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of S-(7-anilino-7-oxoheptyl) propanethioate?
The IUPAC name of S-(7-anilino-7-oxoheptyl) propanethioate (CID 11426384) is S-(7-anilino-7-oxoheptyl) propanethioate.
What is the SMILES notation for S-(7-anilino-7-oxoheptyl) propanethioate?
The canonical SMILES for S-(7-anilino-7-oxoheptyl) propanethioate is CCC(=O)SCCCCCCC(=O)Nc1ccccc1.
What is the InChIKey of S-(7-anilino-7-oxoheptyl) propanethioate?
The InChIKey is NXPKFPQVENMQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-16(19)20-13-9-4-3-8-12-15(18)17-14-10-6-5-7-11-14/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,17,18).
What are the key properties of S-(7-anilino-7-oxoheptyl) propanethioate?
S-(7-anilino-7-oxoheptyl) propanethioate has a molecular weight of 293.43 g/mol, XLogP of 4.25, 9 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) propanethioate is sourced from PubChem (CID 11426384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).