S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate

C22H29NOS — CID 6445348

IUPACS-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate
SMILESCCC(C(=O)SCCN(CC)CC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H29NOS/c1-4-21(22(24)25-17-16-23(5-2)6-3)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21H,4-6,16-17H2,1-3H3
InChIKeyPFNLUFYAGHJNKJ-UHFFFAOYSA-N
MW355.55 g/mol
LogP5.45
Rot. Bonds9

About S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate

S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate (PubChem CID 6445348) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate.

Molecular Properties

Compound NameS-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate
PubChem CID6445348
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC NameS-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate
SMILESCCC(C(=O)SCCN(CC)CC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H29NOS/c1-4-21(22(24)25-17-16-23(5-2)6-3)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21H,4-6,16-17H2,1-3H3
InChIKeyPFNLUFYAGHJNKJ-UHFFFAOYSA-N
XLogP5.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate?
The IUPAC name of S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate (CID 6445348) is S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate.
What is the SMILES notation for S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate?
The canonical SMILES for S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate is CCC(C(=O)SCCN(CC)CC)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate?
The InChIKey is PFNLUFYAGHJNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS/c1-4-21(22(24)25-17-16-23(5-2)6-3)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21H,4-6,16-17H2,1-3H3.
What are the key properties of S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate?
S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate has a molecular weight of 355.55 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(diethylamino)ethyl] 2-(4-phenylphenyl)butanethioate is sourced from PubChem (CID 6445348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).