[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride

C15H18ClNO2S — CID 3080305

IUPAC[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride
SMILESCOc1ccc(Sc2ccccc2CN)cc1OC.Cl
InChIInChI=1S/C15H17NO2S.ClH/c1-17-13-8-7-12(9-14(13)18-2)19-15-6-4-3-5-11(15)10-16;/h3-9H,10,16H2,1-2H3;1H
InChIKeyBKPIKQAZHPYFLV-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.74
Rot. Bonds5

About [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride

[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride (PubChem CID 3080305) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride
PubChem CID3080305
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride
SMILESCOc1ccc(Sc2ccccc2CN)cc1OC.Cl
InChIInChI=1S/C15H17NO2S.ClH/c1-17-13-8-7-12(9-14(13)18-2)19-15-6-4-3-5-11(15)10-16;/h3-9H,10,16H2,1-2H3;1H
InChIKeyBKPIKQAZHPYFLV-UHFFFAOYSA-N
XLogP3.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride?
The IUPAC name of [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride (CID 3080305) is [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride is COc1ccc(Sc2ccccc2CN)cc1OC.Cl.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride?
The InChIKey is BKPIKQAZHPYFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S.ClH/c1-17-13-8-7-12(9-14(13)18-2)19-15-6-4-3-5-11(15)10-16;/h3-9H,10,16H2,1-2H3;1H.
What are the key properties of [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride?
[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride has a molecular weight of 311.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride is sourced from PubChem (CID 3080305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).