N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine

C14H23NO2S2 — CID 62583167

IUPACN-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine
SMILESCC(C)c1ccc(SCCNCCS(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO2S2/c1-12(2)13-4-6-14(7-5-13)18-10-8-15-9-11-19(3,16)17/h4-7,12,15H,8-11H2,1-3H3
InChIKeyMTKRJBNOAOQAMQ-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.54
Rot. Bonds8

About N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine

N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine (PubChem CID 62583167) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine
PubChem CID62583167
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC NameN-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine
SMILESCC(C)c1ccc(SCCNCCS(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO2S2/c1-12(2)13-4-6-14(7-5-13)18-10-8-15-9-11-19(3,16)17/h4-7,12,15H,8-11H2,1-3H3
InChIKeyMTKRJBNOAOQAMQ-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 61386045
2-methyl-N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 62582800
2-(2-methylsulfonylethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 54934596
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
1-(4-methylsulfanylphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 54932119
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62984219
N-propan-2-yl-3-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 61386053
1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64763839
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
CID 106512902
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine?
The IUPAC name of N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine (CID 62583167) is N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine.
What is the SMILES notation for N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine?
The canonical SMILES for N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine is CC(C)c1ccc(SCCNCCS(C)(=O)=O)cc1.
What is the InChIKey of N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine?
The InChIKey is MTKRJBNOAOQAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-12(2)13-4-6-14(7-5-13)18-10-8-15-9-11-19(3,16)17/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine?
N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine has a molecular weight of 301.48 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine is sourced from PubChem (CID 62583167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).