2-amino-3-benzylsulfanylpropanoic acid;hydrochloride

C10H14ClNO2S — CID 54605496

IUPAC2-amino-3-benzylsulfanylpropanoic acid;hydrochloride
SMILESCl.NC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2S.ClH/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H
InChIKeyGPSDMSOGJZNLFX-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.75
Rot. Bonds5

About 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride

2-amino-3-benzylsulfanylpropanoic acid;hydrochloride (PubChem CID 54605496) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-benzylsulfanylpropanoic acid;hydrochloride
PubChem CID54605496
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name2-amino-3-benzylsulfanylpropanoic acid;hydrochloride
SMILESCl.NC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2S.ClH/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H
InChIKeyGPSDMSOGJZNLFX-UHFFFAOYSA-N
XLogP1.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride (CID 54605496) is 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride is Cl.NC(CSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride?
The InChIKey is GPSDMSOGJZNLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S.ClH/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H.
What are the key properties of 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride?
2-amino-3-benzylsulfanylpropanoic acid;hydrochloride has a molecular weight of 247.75 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzylsulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 54605496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).