2-phenyl-2-propylsulfanylethanamine;hydrochloride

C11H18ClNS — CID 3063178

IUPAC2-phenyl-2-propylsulfanylethanamine;hydrochloride
SMILESCCCSC(CN)c1ccccc1.Cl
InChIInChI=1S/C11H17NS.ClH/c1-2-8-13-11(9-12)10-6-4-3-5-7-10;/h3-7,11H,2,8-9,12H2,1H3;1H
InChIKeyFKXNDHCWGNNCEG-UHFFFAOYSA-N
MW231.79 g/mol
LogP3.25
Rot. Bonds5

About 2-phenyl-2-propylsulfanylethanamine;hydrochloride

2-phenyl-2-propylsulfanylethanamine;hydrochloride (PubChem CID 3063178) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 2-phenyl-2-propylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound Name2-phenyl-2-propylsulfanylethanamine;hydrochloride
PubChem CID3063178
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name2-phenyl-2-propylsulfanylethanamine;hydrochloride
SMILESCCCSC(CN)c1ccccc1.Cl
InChIInChI=1S/C11H17NS.ClH/c1-2-8-13-11(9-12)10-6-4-3-5-7-10;/h3-7,11H,2,8-9,12H2,1H3;1H
InChIKeyFKXNDHCWGNNCEG-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-propylsulfanylethanamine;hydrochloride?
The IUPAC name of 2-phenyl-2-propylsulfanylethanamine;hydrochloride (CID 3063178) is 2-phenyl-2-propylsulfanylethanamine;hydrochloride.
What is the SMILES notation for 2-phenyl-2-propylsulfanylethanamine;hydrochloride?
The canonical SMILES for 2-phenyl-2-propylsulfanylethanamine;hydrochloride is CCCSC(CN)c1ccccc1.Cl.
What is the InChIKey of 2-phenyl-2-propylsulfanylethanamine;hydrochloride?
The InChIKey is FKXNDHCWGNNCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS.ClH/c1-2-8-13-11(9-12)10-6-4-3-5-7-10;/h3-7,11H,2,8-9,12H2,1H3;1H.
What are the key properties of 2-phenyl-2-propylsulfanylethanamine;hydrochloride?
2-phenyl-2-propylsulfanylethanamine;hydrochloride has a molecular weight of 231.79 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-propylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 3063178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).