N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

C13H20ClNOS — CID 6458264

IUPACN-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCSc1ccc(CNCC2CCCO2)cc1.Cl
InChIInChI=1S/C13H19NOS.ClH/c1-16-13-6-4-11(5-7-13)9-14-10-12-3-2-8-15-12;/h4-7,12,14H,2-3,8-10H2,1H3;1H
InChIKeyWRUWUVFOZQSXHN-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.10
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (PubChem CID 6458264) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
PubChem CID6458264
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCSc1ccc(CNCC2CCCO2)cc1.Cl
InChIInChI=1S/C13H19NOS.ClH/c1-16-13-6-4-11(5-7-13)9-14-10-12-3-2-8-15-12;/h4-7,12,14H,2-3,8-10H2,1H3;1H
InChIKeyWRUWUVFOZQSXHN-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (CID 6458264) is N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is CSc1ccc(CNCC2CCCO2)cc1.Cl.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The InChIKey is WRUWUVFOZQSXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS.ClH/c1-16-13-6-4-11(5-7-13)9-14-10-12-3-2-8-15-12;/h4-7,12,14H,2-3,8-10H2,1H3;1H.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride has a molecular weight of 273.83 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 6458264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).