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

C11H19NO2S2 — CID 106513305

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1sccc1C
InChIInChI=1S/C11H19NO2S2/c1-3-7-16(13,14)8-5-12-9-11-10(2)4-6-15-11/h4,6,12H,3,5,7-9H2,1-2H3
InChIKeyTXXDRLVXYVBEJC-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.97
Rot. Bonds7

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

N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine (PubChem CID 106513305) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine
PubChem CID106513305
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1sccc1C
InChIInChI=1S/C11H19NO2S2/c1-3-7-16(13,14)8-5-12-9-11-10(2)4-6-15-11/h4,6,12H,3,5,7-9H2,1-2H3
InChIKeyTXXDRLVXYVBEJC-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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Related Compounds

2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 106512473
N-[(3-methylthiophen-2-yl)methyl]-N'-propan-2-yl-N'-propylethane-1,2-diamine
CID 55089742
N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfanylethanamine
CID 62579245
N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine
CID 106724017
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-N'-pentylethane-1,2-diamine
CID 62561880
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
2-(2-butoxyethoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62597124
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-N'-pentan-3-ylethane-1,2-diamine
CID 62561180
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017
2-[(3-ethylthiophen-2-yl)methylamino]ethanesulfonamide
CID 114385097
4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
N',N'-bis(2-ethoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 82943480

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine (CID 106513305) is N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine is CCCS(=O)(=O)CCNCc1sccc1C.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine?
The InChIKey is TXXDRLVXYVBEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c1-3-7-16(13,14)8-5-12-9-11-10(2)4-6-15-11/h4,6,12H,3,5,7-9H2,1-2H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine?
N-[(3-methylthiophen-2-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-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine is sourced from PubChem (CID 106513305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).