S-(7-anilino-7-oxoheptyl) butanethioate

C17H25NO2S — CID 11197573

IUPACS-(7-anilino-7-oxoheptyl) butanethioate
SMILESCCCC(=O)SCCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C17H25NO2S/c1-2-10-17(20)21-14-9-4-3-8-13-16(19)18-15-11-6-5-7-12-15/h5-7,11-12H,2-4,8-10,13-14H2,1H3,(H,18,19)
InChIKeyQMJSGYNMPWEHMX-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.64
Rot. Bonds10

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

S-(7-anilino-7-oxoheptyl) butanethioate (PubChem CID 11197573) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is S-(7-anilino-7-oxoheptyl) butanethioate.

Molecular Properties

Compound NameS-(7-anilino-7-oxoheptyl) butanethioate
PubChem CID11197573
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameS-(7-anilino-7-oxoheptyl) butanethioate
SMILESCCCC(=O)SCCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C17H25NO2S/c1-2-10-17(20)21-14-9-4-3-8-13-16(19)18-15-11-6-5-7-12-15/h5-7,11-12H,2-4,8-10,13-14H2,1H3,(H,18,19)
InChIKeyQMJSGYNMPWEHMX-UHFFFAOYSA-N
XLogP4.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.64
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) butanethioate?
The IUPAC name of S-(7-anilino-7-oxoheptyl) butanethioate (CID 11197573) is S-(7-anilino-7-oxoheptyl) butanethioate.
What is the SMILES notation for S-(7-anilino-7-oxoheptyl) butanethioate?
The canonical SMILES for S-(7-anilino-7-oxoheptyl) butanethioate is CCCC(=O)SCCCCCCC(=O)Nc1ccccc1.
What is the InChIKey of S-(7-anilino-7-oxoheptyl) butanethioate?
The InChIKey is QMJSGYNMPWEHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-10-17(20)21-14-9-4-3-8-13-16(19)18-15-11-6-5-7-12-15/h5-7,11-12H,2-4,8-10,13-14H2,1H3,(H,18,19).
What are the key properties of S-(7-anilino-7-oxoheptyl) butanethioate?
S-(7-anilino-7-oxoheptyl) butanethioate has a molecular weight of 307.46 g/mol, XLogP of 4.64, 10 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) butanethioate is sourced from PubChem (CID 11197573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).