2-benzoylsulfanylethylazanium chloride

C9H12ClNOS — CID 28640

IUPAC2-benzoylsulfanylethylazanium chloride
SMILES[Cl-].[NH3+]CCSC(=O)c1ccccc1
InChIInChI=1S/C9H11NOS.ClH/c10-6-7-12-9(11)8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
InChIKeyZGDMMDVDODBJGR-UHFFFAOYSA-N
MW217.72 g/mol
LogP-2.19
Rot. Bonds3

About 2-benzoylsulfanylethylazanium chloride

2-benzoylsulfanylethylazanium chloride (PubChem CID 28640) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 2-benzoylsulfanylethylazanium chloride.

Molecular Properties

Compound Name2-benzoylsulfanylethylazanium chloride
PubChem CID28640
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name2-benzoylsulfanylethylazanium chloride
SMILES[Cl-].[NH3+]CCSC(=O)c1ccccc1
InChIInChI=1S/C9H11NOS.ClH/c10-6-7-12-9(11)8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
InChIKeyZGDMMDVDODBJGR-UHFFFAOYSA-N
XLogP-2.19
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 5-2.19
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

S-methyl thiobenzoate
CID 80024
S-(Phenylmethyl) benzenecarbothioate
CID 25954
S-Octyl benzenecarbothioate
CID 65602
Benzenecarbothioic acid, S-ethyl ester
CID 480027
S-(phenylcarbonyl)-L-cysteine
CID 3246356
S-(2-Acetamidoethyl) benzenecarbothioate
CID 281604
S-Propyl benzenecarbothioate
CID 236461
S-Benzoylcysteamine
CID 28641
Benzoylthiocholine
CID 13960253
S-(2-((3-amino-3-oxopropyl)amino)ethyl) benzothioate
CID 284777
S-[2-(acetylamino)ethyl] 4-fluorobenzenecarbothioate
CID 2245986
S-benzoylcysteine
CID 262741

Frequently Asked Questions

What is the IUPAC name of 2-benzoylsulfanylethylazanium chloride?
The IUPAC name of 2-benzoylsulfanylethylazanium chloride (CID 28640) is 2-benzoylsulfanylethylazanium chloride.
What is the SMILES notation for 2-benzoylsulfanylethylazanium chloride?
The canonical SMILES for 2-benzoylsulfanylethylazanium chloride is [Cl-].[NH3+]CCSC(=O)c1ccccc1.
What is the InChIKey of 2-benzoylsulfanylethylazanium chloride?
The InChIKey is ZGDMMDVDODBJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.ClH/c10-6-7-12-9(11)8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H.
What are the key properties of 2-benzoylsulfanylethylazanium chloride?
2-benzoylsulfanylethylazanium chloride has a molecular weight of 217.72 g/mol, XLogP of -2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoylsulfanylethylazanium chloride is sourced from PubChem (CID 28640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).