1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine

C12H19NO2S2 — CID 115820927

IUPAC1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine
SMILESCSc1ccc(C(N)CCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S2/c1-16-11-7-5-10(6-8-11)12(13)4-3-9-17(2,14)15/h5-8,12H,3-4,9,13H2,1-2H3
InChIKeyMJUMWPFOJWPRRU-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.23
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine

1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine (PubChem CID 115820927) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine
PubChem CID115820927
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine
SMILESCSc1ccc(C(N)CCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S2/c1-16-11-7-5-10(6-8-11)12(13)4-3-9-17(2,14)15/h5-8,12H,3-4,9,13H2,1-2H3
InChIKeyMJUMWPFOJWPRRU-UHFFFAOYSA-N
XLogP2.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-(4-methylsulfanylphenyl)hexan-1-amine
CID 105028980
1-(4-methylsulfanylphenyl)pentan-1-amine;hydrochloride
CID 86262911
1-(4-ethylsulfanylphenyl)-4-ethylsulfonylbutan-1-amine
CID 106848542
1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 115821022
N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine
CID 116933901
3-methylsulfanyl-1-(4-methylsulfanylphenyl)propan-1-amine
CID 116831551
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-amine
CID 115821025
(1R)-3-fluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171212727
1-(4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 62608341
1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine
CID 115820724
1-(4-methylsulfanylphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 54932119
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine (CID 115820927) is 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine is CSc1ccc(C(N)CCCS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is MJUMWPFOJWPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-16-11-7-5-10(6-8-11)12(13)4-3-9-17(2,14)15/h5-8,12H,3-4,9,13H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine?
1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).