N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine

C14H16BrNO2S3 — CID 63238560

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
SMILESCS(=O)(=O)c1ccc(SCCNCc2cc(Br)cs2)cc1
InChIInChI=1S/C14H16BrNO2S3/c1-21(17,18)14-4-2-12(3-5-14)19-7-6-16-9-13-8-11(15)10-20-13/h2-5,8,10,16H,6-7,9H2,1H3
InChIKeyJLXZSZNJSVLIHK-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.80
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine (PubChem CID 63238560) has the molecular formula C14H16BrNO2S3 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
PubChem CID63238560
Molecular FormulaC14H16BrNO2S3
Molecular Weight406.39 g/mol
Exact Mass404.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
SMILESCS(=O)(=O)c1ccc(SCCNCc2cc(Br)cs2)cc1
InChIInChI=1S/C14H16BrNO2S3/c1-21(17,18)14-4-2-12(3-5-14)19-7-6-16-9-13-8-11(15)10-20-13/h2-5,8,10,16H,6-7,9H2,1H3
InChIKeyJLXZSZNJSVLIHK-UHFFFAOYSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 47331653
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
CID 62584728
N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
CID 112732606
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
CID 62578173
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 55092254
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
CID 62578187

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine (CID 63238560) is N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine is CS(=O)(=O)c1ccc(SCCNCc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine?
The InChIKey is JLXZSZNJSVLIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S3/c1-21(17,18)14-4-2-12(3-5-14)19-7-6-16-9-13-8-11(15)10-20-13/h2-5,8,10,16H,6-7,9H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine has a molecular weight of 406.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine is sourced from PubChem (CID 63238560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).