2-benzylsulfanylethanamine;hydrochloride

C9H14ClNS — CID 13166188

IUPAC2-benzylsulfanylethanamine;hydrochloride
SMILESCl.NCCSCc1ccccc1
InChIInChI=1S/C9H13NS.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h1-5H,6-8,10H2;1H
InChIKeyXZXIWQYIVDFDSP-UHFFFAOYSA-N
MW203.74 g/mol
LogP2.30
Rot. Bonds4

About 2-benzylsulfanylethanamine;hydrochloride

2-benzylsulfanylethanamine;hydrochloride (PubChem CID 13166188) has the molecular formula C9H14ClNS and a molecular weight of 203.74 g/mol. Its IUPAC name is 2-benzylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanylethanamine;hydrochloride
PubChem CID13166188
Molecular FormulaC9H14ClNS
Molecular Weight203.74 g/mol
Exact Mass203.05
IUPAC Name2-benzylsulfanylethanamine;hydrochloride
SMILESCl.NCCSCc1ccccc1
InChIInChI=1S/C9H13NS.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h1-5H,6-8,10H2;1H
InChIKeyXZXIWQYIVDFDSP-UHFFFAOYSA-N
XLogP2.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylethanamine;hydrochloride?
The IUPAC name of 2-benzylsulfanylethanamine;hydrochloride (CID 13166188) is 2-benzylsulfanylethanamine;hydrochloride.
What is the SMILES notation for 2-benzylsulfanylethanamine;hydrochloride?
The canonical SMILES for 2-benzylsulfanylethanamine;hydrochloride is Cl.NCCSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylethanamine;hydrochloride?
The InChIKey is XZXIWQYIVDFDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h1-5H,6-8,10H2;1H.
What are the key properties of 2-benzylsulfanylethanamine;hydrochloride?
2-benzylsulfanylethanamine;hydrochloride has a molecular weight of 203.74 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 13166188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).