5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine

C15H25NO2S2 — CID 104926336

IUPAC5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
SMILESCSCCCCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO2S2/c1-13(16-11-5-4-6-12-19-2)14-7-9-15(10-8-14)20(3,17)18/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeySLRQUBMRQSFGTD-UHFFFAOYSA-N
MW315.50 g/mol
LogP3.27
Rot. Bonds9

About 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine

5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine (PubChem CID 104926336) has the molecular formula C15H25NO2S2 and a molecular weight of 315.50 g/mol. Its IUPAC name is 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
PubChem CID104926336
Molecular FormulaC15H25NO2S2
Molecular Weight315.50 g/mol
Exact Mass315.13
IUPAC Name5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
SMILESCSCCCCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO2S2/c1-13(16-11-5-4-6-12-19-2)14-7-9-15(10-8-14)20(3,17)18/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeySLRQUBMRQSFGTD-UHFFFAOYSA-N
XLogP3.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.27
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,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
CID 115677168
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 103088256
N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43207436
[4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea
CID 104926294
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115704386
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
CID 63981200
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine?
The IUPAC name of 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine (CID 104926336) is 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine.
What is the SMILES notation for 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine?
The canonical SMILES for 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine is CSCCCCCNC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine?
The InChIKey is SLRQUBMRQSFGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S2/c1-13(16-11-5-4-6-12-19-2)14-7-9-15(10-8-14)20(3,17)18/h7-10,13,16H,4-6,11-12H2,1-3H3.
What are the key properties of 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine?
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine has a molecular weight of 315.50 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine is sourced from PubChem (CID 104926336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).