2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine

C16H19NO2S2 — CID 63818208

IUPAC2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
SMILESCc1cc(Sc2ccc(S(C)(=O)=O)cc2)ccc1CCN
InChIInChI=1S/C16H19NO2S2/c1-12-11-15(4-3-13(12)9-10-17)20-14-5-7-16(8-6-14)21(2,18)19/h3-8,11H,9-10,17H2,1-2H3
InChIKeyFYUVTPRKXVMBCC-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine

2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine (PubChem CID 63818208) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
PubChem CID63818208
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
SMILESCc1cc(Sc2ccc(S(C)(=O)=O)cc2)ccc1CCN
InChIInChI=1S/C16H19NO2S2/c1-12-11-15(4-3-13(12)9-10-17)20-14-5-7-16(8-6-14)21(2,18)19/h3-8,11H,9-10,17H2,1-2H3
InChIKeyFYUVTPRKXVMBCC-UHFFFAOYSA-N
XLogP3.05
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 63818539
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanamine
CID 63237915
2-[2-methyl-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 63818905
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
CID 115479306
[6-methyl-2-(4-methylsulfonylphenyl)sulfanyl-3-pyridinyl]methanamine
CID 63238136
[3-fluoro-5-(4-methylsulfonylphenyl)sulfanylphenyl]methanamine
CID 102818754
2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanol
CID 63836085
(1R)-1-[4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 78939076
2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine
CID 114792485
2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 114866036
2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine
CID 63778848

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine?
The IUPAC name of 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine (CID 63818208) is 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine is Cc1cc(Sc2ccc(S(C)(=O)=O)cc2)ccc1CCN.
What is the InChIKey of 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine?
The InChIKey is FYUVTPRKXVMBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-12-11-15(4-3-13(12)9-10-17)20-14-5-7-16(8-6-14)21(2,18)19/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine?
2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine has a molecular weight of 321.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 63818208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).