N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride

C11H16ClNS — CID 11957126

IUPACN-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride
SMILESCSc1ccc(CNC2CC2)cc1.Cl
InChIInChI=1S/C11H15NS.ClH/c1-13-11-6-2-9(3-7-11)8-12-10-4-5-10;/h2-3,6-7,10,12H,4-5,8H2,1H3;1H
InChIKeyZDEFLGGQUOFZLP-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.08
Rot. Bonds4

About N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride

N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride (PubChem CID 11957126) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride
PubChem CID11957126
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride
SMILESCSc1ccc(CNC2CC2)cc1.Cl
InChIInChI=1S/C11H15NS.ClH/c1-13-11-6-2-9(3-7-11)8-12-10-4-5-10;/h2-3,6-7,10,12H,4-5,8H2,1H3;1H
InChIKeyZDEFLGGQUOFZLP-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride (CID 11957126) is N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride is CSc1ccc(CNC2CC2)cc1.Cl.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride?
The InChIKey is ZDEFLGGQUOFZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS.ClH/c1-13-11-6-2-9(3-7-11)8-12-10-4-5-10;/h2-3,6-7,10,12H,4-5,8H2,1H3;1H.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride?
N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride has a molecular weight of 229.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine;hydrochloride is sourced from PubChem (CID 11957126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).