1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine

C9H13Br2NO2S2 — CID 80532967

IUPAC1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(C(N)c1cc(Br)c(Br)s1)S(C)(=O)=O
InChIInChI=1S/C9H13Br2NO2S2/c1-9(2,16(3,13)14)7(12)6-4-5(10)8(11)15-6/h4,7H,12H2,1-3H3
InChIKeyURGXHHXMCXSWIF-UHFFFAOYSA-N
MW391.15 g/mol
LogP3.10
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine

1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 80532967) has the molecular formula C9H13Br2NO2S2 and a molecular weight of 391.15 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID80532967
Molecular FormulaC9H13Br2NO2S2
Molecular Weight391.15 g/mol
Exact Mass388.88
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(C(N)c1cc(Br)c(Br)s1)S(C)(=O)=O
InChIInChI=1S/C9H13Br2NO2S2/c1-9(2,16(3,13)14)7(12)6-4-5(10)8(11)15-6/h4,7H,12H2,1-3H3
InChIKeyURGXHHXMCXSWIF-UHFFFAOYSA-N
XLogP3.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine (CID 80532967) is 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine is CC(C)(C(N)c1cc(Br)c(Br)s1)S(C)(=O)=O.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is URGXHHXMCXSWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2NO2S2/c1-9(2,16(3,13)14)7(12)6-4-5(10)8(11)15-6/h4,7H,12H2,1-3H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine?
1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 391.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 80532967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).