2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride

C22H30ClNOS — CID 17031

IUPAC2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCSC(=O)C(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H29NOS.ClH/c1-3-15-23(16-4-2)17-18-25-22(24)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,21H,3-4,15-18H2,1-2H3;1H
InChIKeyHRAOWFUEZFOQAQ-UHFFFAOYSA-N
MW392.01 g/mol
LogP0.79
Rot. Bonds10

About 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride

2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride (PubChem CID 17031) has the molecular formula C22H30ClNOS and a molecular weight of 392.01 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride
PubChem CID17031
Molecular FormulaC22H30ClNOS
Molecular Weight392.01 g/mol
Exact Mass391.17
IUPAC Name2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCSC(=O)C(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H29NOS.ClH/c1-3-15-23(16-4-2)17-18-25-22(24)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,21H,3-4,15-18H2,1-2H3;1H
InChIKeyHRAOWFUEZFOQAQ-UHFFFAOYSA-N
XLogP0.79
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.01
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11061
Benzeneethanethioic acid, alpha-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride (1:1)
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N-[2-(cyclohexylthio)ethyl]-2-phenylacetamide
CID 2175268
N-ethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 4246167
2-(Benzhydrylthio)-N-butylacetamide
CID 60352130
2-phenyl-N-[2-(phenylmethylthio)ethyl]acetamide
CID 2284157
Diprofene
CID 17032
Xenthiorate
CID 6445348
N-{2-[(3-methylbenzyl)thio]ethyl}-3-phenylpropanamide
CID 2205519
2-phenyl-2-(phenylsulfanyl)-N-propylacetamide
CID 2890539
2-(Benzhydrylthio)-N-propylacetamide
CID 76311007

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride?
The IUPAC name of 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride (CID 17031) is 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride.
What is the SMILES notation for 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride?
The canonical SMILES for 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride is CCC[NH+](CCC)CCSC(=O)C(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride?
The InChIKey is HRAOWFUEZFOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS.ClH/c1-3-15-23(16-4-2)17-18-25-22(24)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,21H,3-4,15-18H2,1-2H3;1H.
What are the key properties of 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride?
2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride has a molecular weight of 392.01 g/mol, XLogP of 0.79, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride is sourced from PubChem (CID 17031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).