N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine

C12H21NOS2 — CID 115742089

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1ccc(C(C)(C)C)s1
InChIInChI=1S/C12H21NOS2/c1-12(2,3)11-6-5-10(15-11)9-13-7-8-16(4)14/h5-6,13H,7-9H2,1-4H3
InChIKeyBGFVMHUYISRTAO-UHFFFAOYSA-N
MW259.44 g/mol
LogP2.51
Rot. Bonds5

About N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine

N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine (PubChem CID 115742089) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine
PubChem CID115742089
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1ccc(C(C)(C)C)s1
InChIInChI=1S/C12H21NOS2/c1-12(2,3)11-6-5-10(15-11)9-13-7-8-16(4)14/h5-6,13H,7-9H2,1-4H3
InChIKeyBGFVMHUYISRTAO-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methoxythiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 115702493
N-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylsulfanylethanamine
CID 123291785
2-[(5-tert-butylthiophen-2-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335429
N-[3-[(5-tert-butylthiophen-2-yl)methylamino]propyl]methanesulfonamide
CID 103816261
N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 81498673
2-[(R)-methylsulfinyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 97064689
N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632527
3-[(5-tert-butylthiophen-2-yl)methylamino]-N-propylpropanamide
CID 81498910
2-[(5-tert-butylthiophen-2-yl)methylamino]-N-methylacetamide
CID 81495461
3-[(5-tert-butylthiophen-2-yl)methylamino]-N-cyclopropylpropanamide
CID 81498912
N-[(5-tert-butylthiophen-2-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904213
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine (CID 115742089) is N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1ccc(C(C)(C)C)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine?
The InChIKey is BGFVMHUYISRTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-12(2,3)11-6-5-10(15-11)9-13-7-8-16(4)14/h5-6,13H,7-9H2,1-4H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine?
N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine has a molecular weight of 259.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115742089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).