1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol

C12H18BrNOS — CID 79595083

IUPAC1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol
SMILESCC(C)(C(O)c1cscc1Br)N1CCCC1
InChIInChI=1S/C12H18BrNOS/c1-12(2,14-5-3-4-6-14)11(15)9-7-16-8-10(9)13/h7-8,11,15H,3-6H2,1-2H3
InChIKeyVCPQZZAYUJIJQE-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.42
Rot. Bonds3

About 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol

1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol (PubChem CID 79595083) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol
PubChem CID79595083
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol
SMILESCC(C)(C(O)c1cscc1Br)N1CCCC1
InChIInChI=1S/C12H18BrNOS/c1-12(2,14-5-3-4-6-14)11(15)9-7-16-8-10(9)13/h7-8,11,15H,3-6H2,1-2H3
InChIKeyVCPQZZAYUJIJQE-UHFFFAOYSA-N
XLogP3.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol (CID 79595083) is 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol is CC(C)(C(O)c1cscc1Br)N1CCCC1.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is VCPQZZAYUJIJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-12(2,14-5-3-4-6-14)11(15)9-7-16-8-10(9)13/h7-8,11,15H,3-6H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol?
1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 304.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 79595083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).