N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine

C9H14BrNOS2 — CID 115632267

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1csc(Br)c1
InChIInChI=1S/C9H14BrNOS2/c1-2-14(12)4-3-11-6-8-5-9(10)13-7-8/h5,7,11H,2-4,6H2,1H3
InChIKeyRPJSFVXYCGIKJU-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.37
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine

N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine (PubChem CID 115632267) has the molecular formula C9H14BrNOS2 and a molecular weight of 296.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine
PubChem CID115632267
Molecular FormulaC9H14BrNOS2
Molecular Weight296.25 g/mol
Exact Mass294.97
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1csc(Br)c1
InChIInChI=1S/C9H14BrNOS2/c1-2-14(12)4-3-11-6-8-5-9(10)13-7-8/h5,7,11H,2-4,6H2,1H3
InChIKeyRPJSFVXYCGIKJU-UHFFFAOYSA-N
XLogP2.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.37
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-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide
CID 115595227
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020534
N-[(5-bromothiophen-3-yl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764037
4-[(5-bromothiophen-3-yl)methylamino]butanoic acid
CID 43473757
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
CID 54893334
2-[(5-bromothiophen-3-yl)methylamino]acetonitrile
CID 130688668
2-ethylsulfinyl-N-[(4-phenylthiophen-2-yl)methyl]ethanamine
CID 115632380
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
CID 43646902
2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 115627092
N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 43431893
N-[(5-bromothiophen-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62198261
4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol
CID 61238208

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine (CID 115632267) is N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine is CCS(=O)CCNCc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine?
The InChIKey is RPJSFVXYCGIKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNOS2/c1-2-14(12)4-3-11-6-8-5-9(10)13-7-8/h5,7,11H,2-4,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine?
N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine has a molecular weight of 296.25 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine is sourced from PubChem (CID 115632267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).