[1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine

C13H19NO2S — CID 117034954

IUPAC[1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine
SMILESCOc1ccc(SC2(CN)CCC2)cc1OC
InChIInChI=1S/C13H19NO2S/c1-15-11-5-4-10(8-12(11)16-2)17-13(9-14)6-3-7-13/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyRGFWUWNCJJOYIJ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.68
Rot. Bonds5

About [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine

[1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine (PubChem CID 117034954) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine
PubChem CID117034954
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name[1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine
SMILESCOc1ccc(SC2(CN)CCC2)cc1OC
InChIInChI=1S/C13H19NO2S/c1-15-11-5-4-10(8-12(11)16-2)17-13(9-14)6-3-7-13/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyRGFWUWNCJJOYIJ-UHFFFAOYSA-N
XLogP2.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine
CID 117035855
[1-(4-fluoro-3-methylphenyl)sulfanylcyclobutyl]methanamine
CID 117034948
[1-(4-fluorophenyl)sulfanylcyclobutyl]methanamine
CID 66071975
[1-(4-chloro-3-methylphenyl)sulfanylcyclopropyl]methanamine
CID 117034858
2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine
CID 117035475
[1-(3-fluoro-4-methoxyphenyl)cyclobutyl]methanamine
CID 131328420
N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
CID 107267050
[3-(5-chloro-2-methoxyphenyl)sulfanyloxetan-3-yl]methanamine
CID 117035312
1-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 80587959
1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107267051
[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride
CID 3080305
[4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine;hydrochloride
CID 2852629

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine?
The IUPAC name of [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine (CID 117034954) is [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine is COc1ccc(SC2(CN)CCC2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine?
The InChIKey is RGFWUWNCJJOYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-11-5-4-10(8-12(11)16-2)17-13(9-14)6-3-7-13/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine?
[1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine has a molecular weight of 253.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine is sourced from PubChem (CID 117034954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).