[2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine

C9H12BrNO2S — CID 82124205

IUPAC[2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(c2ccc(Br)s2)OCC(CN)O1
InChIInChI=1S/C9H12BrNO2S/c1-9(7-2-3-8(10)14-7)12-5-6(4-11)13-9/h2-3,6H,4-5,11H2,1H3
InChIKeyMIDALHKKVSXDCE-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.06
Rot. Bonds2

About [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine

[2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine (PubChem CID 82124205) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine
PubChem CID82124205
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name[2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(c2ccc(Br)s2)OCC(CN)O1
InChIInChI=1S/C9H12BrNO2S/c1-9(7-2-3-8(10)14-7)12-5-6(4-11)13-9/h2-3,6H,4-5,11H2,1H3
InChIKeyMIDALHKKVSXDCE-UHFFFAOYSA-N
XLogP2.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine (CID 82124205) is [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine is CC1(c2ccc(Br)s2)OCC(CN)O1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine?
The InChIKey is MIDALHKKVSXDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-9(7-2-3-8(10)14-7)12-5-6(4-11)13-9/h2-3,6H,4-5,11H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine?
[2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine has a molecular weight of 278.17 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 82124205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).