Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)

C22H30ClNOS — CID 17031

IUPAC2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[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
MW392.00 g/mol
LogP—
Rot. Bonds11

About Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)

Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1) (PubChem CID 17031) has the molecular formula C22H30ClNOS and a molecular weight of 392.00 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride.

Molecular Properties

Compound NameBenzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)
PubChem CID17031
Molecular FormulaC22H30ClNOS
Molecular Weight392.00 g/mol
Exact Mass391.17
IUPAC Name2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[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
XLogP—
TPSA46.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity337

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Diprofene
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2-phenyl-2-(phenylsulfanyl)-N-propylacetamide
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2-(Benzhydrylthio)-N-propylacetamide
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Frequently Asked Questions

What is the IUPAC name of Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)?
The IUPAC name of Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1) (CID 17031) is 2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium chloride.
What is the SMILES notation for Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)?
The canonical SMILES for Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1) is CCC[NH+](CCC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-].
What is the InChIKey of Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)?
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 Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)?
Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1) has a molecular weight of 392.00 g/mol, XLogP of not available, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1) is sourced from PubChem (CID 17031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).