3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol

C9H12BrNOS — CID 65145735

IUPAC3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol
SMILESOC1(Cc2cc(Br)cs2)CCNC1
InChIInChI=1S/C9H12BrNOS/c10-7-3-8(13-5-7)4-9(12)1-2-11-6-9/h3,5,11-12H,1-2,4,6H2
InChIKeyGOKRFYLWNUDVHL-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.78
Rot. Bonds2

About 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol

3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol (PubChem CID 65145735) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol
PubChem CID65145735
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol
SMILESOC1(Cc2cc(Br)cs2)CCNC1
InChIInChI=1S/C9H12BrNOS/c10-7-3-8(13-5-7)4-9(12)1-2-11-6-9/h3,5,11-12H,1-2,4,6H2
InChIKeyGOKRFYLWNUDVHL-UHFFFAOYSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol (CID 65145735) is 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol is OC1(Cc2cc(Br)cs2)CCNC1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol?
The InChIKey is GOKRFYLWNUDVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c10-7-3-8(13-5-7)4-9(12)1-2-11-6-9/h3,5,11-12H,1-2,4,6H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol?
3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol has a molecular weight of 262.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 65145735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).