2-phenylsulfanylethanamine;dihydrochloride

C8H13Cl2NS — CID 45265183

IUPAC2-phenylsulfanylethanamine;dihydrochloride
SMILESCl.Cl.NCCSc1ccccc1
InChIInChI=1S/C8H11NS.2ClH/c9-6-7-10-8-4-2-1-3-5-8;;/h1-5H,6-7,9H2;2*1H
InChIKeyMPRMDNZMLMGUTH-UHFFFAOYSA-N
MW226.17 g/mol
LogP2.58
Rot. Bonds3

About 2-phenylsulfanylethanamine;dihydrochloride

2-phenylsulfanylethanamine;dihydrochloride (PubChem CID 45265183) has the molecular formula C8H13Cl2NS and a molecular weight of 226.17 g/mol. Its IUPAC name is 2-phenylsulfanylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-phenylsulfanylethanamine;dihydrochloride
PubChem CID45265183
Molecular FormulaC8H13Cl2NS
Molecular Weight226.17 g/mol
Exact Mass225.01
IUPAC Name2-phenylsulfanylethanamine;dihydrochloride
SMILESCl.Cl.NCCSc1ccccc1
InChIInChI=1S/C8H11NS.2ClH/c9-6-7-10-8-4-2-1-3-5-8;;/h1-5H,6-7,9H2;2*1H
InChIKeyMPRMDNZMLMGUTH-UHFFFAOYSA-N
XLogP2.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethanamine;dihydrochloride?
The IUPAC name of 2-phenylsulfanylethanamine;dihydrochloride (CID 45265183) is 2-phenylsulfanylethanamine;dihydrochloride.
What is the SMILES notation for 2-phenylsulfanylethanamine;dihydrochloride?
The canonical SMILES for 2-phenylsulfanylethanamine;dihydrochloride is Cl.Cl.NCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethanamine;dihydrochloride?
The InChIKey is MPRMDNZMLMGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS.2ClH/c9-6-7-10-8-4-2-1-3-5-8;;/h1-5H,6-7,9H2;2*1H.
What are the key properties of 2-phenylsulfanylethanamine;dihydrochloride?
2-phenylsulfanylethanamine;dihydrochloride has a molecular weight of 226.17 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethanamine;dihydrochloride is sourced from PubChem (CID 45265183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).