2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride

C10H14ClNOS2 — CID 24836638

IUPAC2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride
SMILESCl.NCCSC(=O)SCc1ccccc1
InChIInChI=1S/C10H13NOS2.ClH/c11-6-7-13-10(12)14-8-9-4-2-1-3-5-9;/h1-5H,6-8,11H2;1H
InChIKeyRKELGMVQJLQRJE-UHFFFAOYSA-N
MW263.81 g/mol
LogP3.15
Rot. Bonds4

About 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride

2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride (PubChem CID 24836638) has the molecular formula C10H14ClNOS2 and a molecular weight of 263.81 g/mol. Its IUPAC name is 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride.

Molecular Properties

Compound Name2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride
PubChem CID24836638
Molecular FormulaC10H14ClNOS2
Molecular Weight263.81 g/mol
Exact Mass263.02
IUPAC Name2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride
SMILESCl.NCCSC(=O)SCc1ccccc1
InChIInChI=1S/C10H13NOS2.ClH/c11-6-7-13-10(12)14-8-9-4-2-1-3-5-9;/h1-5H,6-8,11H2;1H
InChIKeyRKELGMVQJLQRJE-UHFFFAOYSA-N
XLogP3.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-benzylsulfanyl-3-oxopropanoic acid
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S-benzyl ethanethioate;propanoic acid
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S-benzyl N-phenylcarbamothioate
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S-benzyl N-(oxomethylidene)carbamothioate
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S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
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benzylsulfanylmethyl 2-aminoacetate
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Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride?
The IUPAC name of 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride (CID 24836638) is 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride.
What is the SMILES notation for 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride?
The canonical SMILES for 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride is Cl.NCCSC(=O)SCc1ccccc1.
What is the InChIKey of 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride?
The InChIKey is RKELGMVQJLQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2.ClH/c11-6-7-13-10(12)14-8-9-4-2-1-3-5-9;/h1-5H,6-8,11H2;1H.
What are the key properties of 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride?
2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride has a molecular weight of 263.81 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride is sourced from PubChem (CID 24836638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).