1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine

C11H15NO2S — CID 117035855

IUPAC1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine
SMILESCOc1ccc(SC2(N)CC2)cc1OC
InChIInChI=1S/C11H15NO2S/c1-13-9-4-3-8(7-10(9)14-2)15-11(12)5-6-11/h3-4,7H,5-6,12H2,1-2H3
InChIKeyMIPYRHLAHWADOI-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.24
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine

1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine (PubChem CID 117035855) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine
PubChem CID117035855
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine
SMILESCOc1ccc(SC2(N)CC2)cc1OC
InChIInChI=1S/C11H15NO2S/c1-13-9-4-3-8(7-10(9)14-2)15-11(12)5-6-11/h3-4,7H,5-6,12H2,1-2H3
InChIKeyMIPYRHLAHWADOI-UHFFFAOYSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine
CID 117034954
2-(3,4-dimethoxyphenyl)sulfanylpropan-2-ol
CID 117034552
2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine
CID 117035475
1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851751
1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117032210
2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034715
[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
CID 122520347
2-[1-(3,4-dimethoxyphenyl)cyclopropyl]propan-2-amine
CID 83673806
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N,N-dimethylpropanamide
CID 28635203
1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde
CID 105479608
1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084119
1-(5-chloro-2-methoxyphenyl)cyclobutan-1-amine
CID 43146587

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine (CID 117035855) is 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine is COc1ccc(SC2(N)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine?
The InChIKey is MIPYRHLAHWADOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-13-9-4-3-8(7-10(9)14-2)15-11(12)5-6-11/h3-4,7H,5-6,12H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine?
1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine has a molecular weight of 225.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine is sourced from PubChem (CID 117035855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).