[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine

C14H23NO2S2 — CID 107752221

IUPAC[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine
SMILESCCCCCSCCS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C14H23NO2S2/c1-2-3-4-9-18-10-11-19(16,17)14-7-5-13(12-15)6-8-14/h5-8H,2-4,9-12,15H2,1H3
InChIKeyVRKDBCVPACKMMZ-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.84
Rot. Bonds9

About [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine

[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine (PubChem CID 107752221) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine
PubChem CID107752221
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC Name[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine
SMILESCCCCCSCCS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C14H23NO2S2/c1-2-3-4-9-18-10-11-19(16,17)14-7-5-13(12-15)6-8-14/h5-8H,2-4,9-12,15H2,1H3
InChIKeyVRKDBCVPACKMMZ-UHFFFAOYSA-N
XLogP2.84
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.84
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

(4-propylsulfonylphenyl)methanamine
CID 57438061
N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide
CID 107749850
1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene
CID 20714821
[4-(heptylsulfanylmethyl)phenyl]methanamine
CID 66988842
[4-(3-fluoropropylsulfonyl)phenyl]methanamine
CID 84694587
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine
CID 70313018
[4-(2-chloroethylsulfonyl)phenyl]methanamine
CID 19105459
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305
[4-(heptylsulfonylmethyl)phenyl]methanamine
CID 82182637
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976

Frequently Asked Questions

What is the IUPAC name of [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine?
The IUPAC name of [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine (CID 107752221) is [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine.
What is the SMILES notation for [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine?
The canonical SMILES for [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine is CCCCCSCCS(=O)(=O)c1ccc(CN)cc1.
What is the InChIKey of [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine?
The InChIKey is VRKDBCVPACKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-2-3-4-9-18-10-11-19(16,17)14-7-5-13(12-15)6-8-14/h5-8H,2-4,9-12,15H2,1H3.
What are the key properties of [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine?
[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine has a molecular weight of 301.48 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine is sourced from PubChem (CID 107752221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).