1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine

C11H19NO2S3 — CID 55246225

IUPAC1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine
SMILESCCC(N)C(SCCS(C)(=O)=O)c1ccsc1
InChIInChI=1S/C11H19NO2S3/c1-3-10(12)11(9-4-5-15-8-9)16-6-7-17(2,13)14/h4-5,8,10-11H,3,6-7,12H2,1-2H3
InChIKeyMJKWUWRQHIVFPM-UHFFFAOYSA-N
MW293.48 g/mol
LogP2.30
Rot. Bonds7

About 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine

1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine (PubChem CID 55246225) has the molecular formula C11H19NO2S3 and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine
PubChem CID55246225
Molecular FormulaC11H19NO2S3
Molecular Weight293.48 g/mol
Exact Mass293.06
IUPAC Name1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine
SMILESCCC(N)C(SCCS(C)(=O)=O)c1ccsc1
InChIInChI=1S/C11H19NO2S3/c1-3-10(12)11(9-4-5-15-8-9)16-6-7-17(2,13)14/h4-5,8,10-11H,3,6-7,12H2,1-2H3
InChIKeyMJKWUWRQHIVFPM-UHFFFAOYSA-N
XLogP2.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
CID 63658849
(3-methylsulfonyl-1-thiophen-3-ylpropyl)hydrazine
CID 114984529
1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63659724
(1R)-1-thiophen-3-ylpropan-1-amine;hydrochloride
CID 171210593
(1R)-3-ethyl-1-thiophen-3-ylpentan-1-amine
CID 99621448
1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246981
1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine
CID 62253229
1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine
CID 62204273
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
1-cyclobutyloxy-1-thiophen-3-ylbutan-2-amine
CID 62116806
(1S,2R)-1-amino-1-thiophen-3-ylbutan-2-ol
CID 130683153
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64609842

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine?
The IUPAC name of 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine (CID 55246225) is 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine?
The canonical SMILES for 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine is CCC(N)C(SCCS(C)(=O)=O)c1ccsc1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine?
The InChIKey is MJKWUWRQHIVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S3/c1-3-10(12)11(9-4-5-15-8-9)16-6-7-17(2,13)14/h4-5,8,10-11H,3,6-7,12H2,1-2H3.
What are the key properties of 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine?
1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine has a molecular weight of 293.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine is sourced from PubChem (CID 55246225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).