N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine

C9H14BrNO2S2 — CID 61020534

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1csc(Br)c1
InChIInChI=1S/C9H14BrNO2S2/c1-15(12,13)4-2-3-11-6-8-5-9(10)14-7-8/h5,7,11H,2-4,6H2,1H3
InChIKeyKZOZRHMTGDRSQM-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.03
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine

N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 61020534) has the molecular formula C9H14BrNO2S2 and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID61020534
Molecular FormulaC9H14BrNO2S2
Molecular Weight312.25 g/mol
Exact Mass310.96
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1csc(Br)c1
InChIInChI=1S/C9H14BrNO2S2/c1-15(12,13)4-2-3-11-6-8-5-9(10)14-7-8/h5,7,11H,2-4,6H2,1H3
InChIKeyKZOZRHMTGDRSQM-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine (CID 61020534) is N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is KZOZRHMTGDRSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO2S2/c1-15(12,13)4-2-3-11-6-8-5-9(10)14-7-8/h5,7,11H,2-4,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 61020534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).