1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine

C16H19NO2S2 — CID 64628350

IUPAC1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
SMILESCc1ccc(C(N)CSc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H19NO2S2/c1-12-3-5-13(6-4-12)16(17)11-20-14-7-9-15(10-8-14)21(2,18)19/h3-10,16H,11,17H2,1-2H3
InChIKeyXDEPWCPFDYHUKH-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.19
Rot. Bonds5

About 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine

1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine (PubChem CID 64628350) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
PubChem CID64628350
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
SMILESCc1ccc(C(N)CSc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H19NO2S2/c1-12-3-5-13(6-4-12)16(17)11-20-14-7-9-15(10-8-14)21(2,18)19/h3-10,16H,11,17H2,1-2H3
InChIKeyXDEPWCPFDYHUKH-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
CID 64611752
3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
CID 64625979
2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63238056
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine
CID 107560390
(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171312805
(1R)-1-[4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 78939076
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine?
The IUPAC name of 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine (CID 64628350) is 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine?
The canonical SMILES for 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine is Cc1ccc(C(N)CSc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine?
The InChIKey is XDEPWCPFDYHUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-12-3-5-13(6-4-12)16(17)11-20-14-7-9-15(10-8-14)21(2,18)19/h3-10,16H,11,17H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine?
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine has a molecular weight of 321.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine is sourced from PubChem (CID 64628350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).