[(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride

C13H19Cl2NOS — CID 118733785

IUPAC[(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESCSCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIInChI=1S/C13H18ClNOS.ClH/c1-17-5-4-16-13-3-2-10(14)7-12(13)11-6-9(11)8-15;/h2-3,7,9,11H,4-6,8,15H2,1H3;1H/t9-,11+;/m1./s1
InChIKeyRZOJLCSHYBFEOB-XQKZEKTMSA-N
MW308.27 g/mol
LogP3.57
Rot. Bonds6

About [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride

[(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride (PubChem CID 118733785) has the molecular formula C13H19Cl2NOS and a molecular weight of 308.27 g/mol. Its IUPAC name is [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
PubChem CID118733785
Molecular FormulaC13H19Cl2NOS
Molecular Weight308.27 g/mol
Exact Mass307.06
IUPAC Name[(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESCSCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIInChI=1S/C13H18ClNOS.ClH/c1-17-5-4-16-13-3-2-10(14)7-12(13)11-6-9(11)8-15;/h2-3,7,9,11H,4-6,8,15H2,1H3;1H/t9-,11+;/m1./s1
InChIKeyRZOJLCSHYBFEOB-XQKZEKTMSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Chloro-3-fluoro-6-prop-2-enoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 127026867
2-[5-Chloro-2-(2-methylpropoxy)phenyl]cyclopropan-1-amine
CID 56659548
[(1R,2R)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 118733759
[(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 118733761
[(1S,2S)-2-(5-chloro-2-propoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 118733765
[(1R,2R)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
CID 118733767
[(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
CID 118733769
[(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
CID 118733773
[(1S,2S)-2-[5-chloro-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733777
[(1R,2R)-2-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733779
[(1S,2S)-2-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733781
[(1R,2R)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
CID 118733787

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The IUPAC name of [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride (CID 118733785) is [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride is CSCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl.
What is the InChIKey of [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The InChIKey is RZOJLCSHYBFEOB-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H18ClNOS.ClH/c1-17-5-4-16-13-3-2-10(14)7-12(13)11-6-9(11)8-15;/h2-3,7,9,11H,4-6,8,15H2,1H3;1H/t9-,11+;/m1./s1.
What are the key properties of [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
[(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride has a molecular weight of 308.27 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 118733785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).