S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate

C20H25NOS — CID 11061

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IUPACS-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate
SMILESCCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
InChIKeyWHLUQAYNVOGZST-UHFFFAOYSA-N
MW327.49 g/mol
LogP4.42
Rot. Bonds8

About S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate

S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate (PubChem CID 11061) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate.

Molecular Properties

Compound NameS-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate
PubChem CID11061
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC NameS-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate
SMILESCCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
InChIKeyWHLUQAYNVOGZST-UHFFFAOYSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzeneethanethioic acid, alpha-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride (1:1)
CID 11060
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
3-Oxo-2-phenylbutyl dimethylcarbamodithioate
CID 208573
Diprofene
CID 17032
Xenthiorate
CID 6445348
Benzoylthiocholine
CID 13960253
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
CID 11681955
S-(thiiran-2-ylmethyl) 2,2-diphenylethanethioate
CID 474276
Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)
CID 17031
Cyclopropanecarbothioic acid, 1-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride
CID 49707
Cyclohexanecarbothioic acid, 1-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride
CID 3051008
S-[2-(4-methylpiperazin-1-yl)ethyl] 2-chloro-2-cyclopentyl-2-phenylethanethioate
CID 420143

Frequently Asked Questions

What is the IUPAC name of S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate?
The IUPAC name of S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate (CID 11061) is S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate.
What is the SMILES notation for S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate?
The canonical SMILES for S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate is CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate?
The InChIKey is WHLUQAYNVOGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3.
What are the key properties of S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate?
S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate has a molecular weight of 327.49 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(diethylamino)ethyl] 2,2-diphenylethanethioate is sourced from PubChem (CID 11061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).