N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine

C15H25NO2S2 — CID 67606220

IUPACN-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine
SMILESCCN(CCCSS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H25NO2S2/c1-5-16(13(2)3)11-6-12-19-20(17,18)15-9-7-14(4)8-10-15/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyJTPYYWVZABRVKI-UHFFFAOYSA-N
MW315.50 g/mol
LogP3.54
Rot. Bonds8

About N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine

N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine (PubChem CID 67606220) has the molecular formula C15H25NO2S2 and a molecular weight of 315.50 g/mol. Its IUPAC name is N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine
PubChem CID67606220
Molecular FormulaC15H25NO2S2
Molecular Weight315.50 g/mol
Exact Mass315.13
IUPAC NameN-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine
SMILESCCN(CCCSS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H25NO2S2/c1-5-16(13(2)3)11-6-12-19-20(17,18)15-9-7-14(4)8-10-15/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyJTPYYWVZABRVKI-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride
CID 156897308
1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
CID 97299569
1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
CID 5351357
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
[(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate
CID 101082759
N-[(2R)-5-(diethylamino)pentan-2-yl]-4-methylbenzenesulfonamide
CID 40537050
dimethyl-[1-(4-methylphenyl)sulfonylsulfanylhexan-2-yl]-sulfoazanium
CID 15104238
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine (CID 67606220) is N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine is CCN(CCCSS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine?
The InChIKey is JTPYYWVZABRVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S2/c1-5-16(13(2)3)11-6-12-19-20(17,18)15-9-7-14(4)8-10-15/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine?
N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine has a molecular weight of 315.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 67606220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).