2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C12H21NO2S2 — CID 106512473

IUPAC2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCCCS(=O)(=O)CCNCc1sccc1C
InChIInChI=1S/C12H21NO2S2/c1-3-4-8-17(14,15)9-6-13-10-12-11(2)5-7-16-12/h5,7,13H,3-4,6,8-10H2,1-2H3
InChIKeyMJWYWACSDAMFKR-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.36
Rot. Bonds8

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

2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 106512473) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID106512473
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCCCS(=O)(=O)CCNCc1sccc1C
InChIInChI=1S/C12H21NO2S2/c1-3-4-8-17(14,15)9-6-13-10-12-11(2)5-7-16-12/h5,7,13H,3-4,6,8-10H2,1-2H3
InChIKeyMJWYWACSDAMFKR-UHFFFAOYSA-N
XLogP2.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfonylethanamine
CID 106513305
2-butylsulfonyl-N-(thiophen-2-ylmethyl)ethanamine
CID 106512489
2-(2-butoxyethoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62597124
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-N'-pentylethane-1,2-diamine
CID 62561880
N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfanylethanamine
CID 62579245
4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
N-[(3-methylthiophen-2-yl)methyl]-N'-propan-2-yl-N'-propylethane-1,2-diamine
CID 55089742
5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
CID 103259614
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 106512473) is 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine is CCCCS(=O)(=O)CCNCc1sccc1C.
What is the InChIKey of 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is MJWYWACSDAMFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-3-4-8-17(14,15)9-6-13-10-12-11(2)5-7-16-12/h5,7,13H,3-4,6,8-10H2,1-2H3.
What are the key properties of 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 275.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 106512473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).