4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid

C10H12BrNO3S — CID 114606752

IUPAC4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1C1CCS(=O)CC1
InChIInChI=1S/C10H12BrNO3S/c11-7-5-9(10(13)14)12(6-7)8-1-3-16(15)4-2-8/h5-6,8H,1-4H2,(H,13,14)
InChIKeyZUOGZWDCKBUAOM-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.03
Rot. Bonds2

About 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid

4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid (PubChem CID 114606752) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid
PubChem CID114606752
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1C1CCS(=O)CC1
InChIInChI=1S/C10H12BrNO3S/c11-7-5-9(10(13)14)12(6-7)8-1-3-16(15)4-2-8/h5-6,8H,1-4H2,(H,13,14)
InChIKeyZUOGZWDCKBUAOM-UHFFFAOYSA-N
XLogP2.03
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid (CID 114606752) is 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Br)cn1C1CCS(=O)CC1.
What is the InChIKey of 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid?
The InChIKey is ZUOGZWDCKBUAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c11-7-5-9(10(13)14)12(6-7)8-1-3-16(15)4-2-8/h5-6,8H,1-4H2,(H,13,14).
What are the key properties of 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid?
4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid has a molecular weight of 306.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).