N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine

C11H19NO2S2 — CID 106724017

IUPACN-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1cscc1C
InChIInChI=1S/C11H19NO2S2/c1-3-5-16(13,14)6-4-12-7-11-9-15-8-10(11)2/h8-9,12H,3-7H2,1-2H3
InChIKeyPWAMIPIWSYYTPD-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.97
Rot. Bonds7

About N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine

N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine (PubChem CID 106724017) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine.

Molecular Properties

Compound NameN-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine
PubChem CID106724017
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC NameN-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1cscc1C
InChIInChI=1S/C11H19NO2S2/c1-3-5-16(13,14)6-4-12-7-11-9-15-8-10(11)2/h8-9,12H,3-7H2,1-2H3
InChIKeyPWAMIPIWSYYTPD-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine?
The IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine (CID 106724017) is N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine.
What is the SMILES notation for N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine?
The canonical SMILES for N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine is CCCS(=O)(=O)CCNCc1cscc1C.
What is the InChIKey of N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine?
The InChIKey is PWAMIPIWSYYTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c1-3-5-16(13,14)6-4-12-7-11-9-15-8-10(11)2/h8-9,12H,3-7H2,1-2H3.
What are the key properties of N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine?
N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine has a molecular weight of 261.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine is sourced from PubChem (CID 106724017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).