N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine

C15H25NO2S2 — CID 163766364

IUPACN-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine
SMILESCCN(CCCSC)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO2S2/c1-4-16(11-5-13-19-2)12-10-14-6-8-15(9-7-14)20(3,17)18/h6-9H,4-5,10-13H2,1-3H3
InChIKeyMCPVGTFLMRQHQN-UHFFFAOYSA-N
MW315.50 g/mol
LogP2.71
Rot. Bonds9

About N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine

N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine (PubChem CID 163766364) has the molecular formula C15H25NO2S2 and a molecular weight of 315.50 g/mol. Its IUPAC name is N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine
PubChem CID163766364
Molecular FormulaC15H25NO2S2
Molecular Weight315.50 g/mol
Exact Mass315.13
IUPAC NameN-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine
SMILESCCN(CCCSC)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO2S2/c1-4-16(11-5-13-19-2)12-10-14-6-8-15(9-7-14)20(3,17)18/h6-9H,4-5,10-13H2,1-3H3
InChIKeyMCPVGTFLMRQHQN-UHFFFAOYSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555
methyl 4-(3-methylsulfanylpropyl)benzenesulfonate
CID 141429729
1-ethyl-4-methylsulfonylbenzene
CID 143759723
N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
CID 98015477
2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
N-ethyl-N-(2-phenylethyl)heptan-1-amine
CID 59678043
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
CID 115195453
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine (CID 163766364) is N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine is CCN(CCCSC)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The InChIKey is MCPVGTFLMRQHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S2/c1-4-16(11-5-13-19-2)12-10-14-6-8-15(9-7-14)20(3,17)18/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine has a molecular weight of 315.50 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylsulfanyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 163766364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).