N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine

C8H11BrClNOS2 — CID 102837533

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C8H11BrClNOS2/c1-14(12)3-2-11-5-6-4-7(9)8(10)13-6/h4,11H,2-3,5H2,1H3
InChIKeySOWBFNQUBNGREH-UHFFFAOYSA-N
MW316.67 g/mol
LogP2.63
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine (PubChem CID 102837533) has the molecular formula C8H11BrClNOS2 and a molecular weight of 316.67 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
PubChem CID102837533
Molecular FormulaC8H11BrClNOS2
Molecular Weight316.67 g/mol
Exact Mass314.92
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C8H11BrClNOS2/c1-14(12)3-2-11-5-6-4-7(9)8(10)13-6/h4,11H,2-3,5H2,1H3
InChIKeySOWBFNQUBNGREH-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine (CID 102837533) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine?
The InChIKey is SOWBFNQUBNGREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClNOS2/c1-14(12)3-2-11-5-6-4-7(9)8(10)13-6/h4,11H,2-3,5H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine has a molecular weight of 316.67 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 102837533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).