4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid

C8H7BrO2S2 — CID 79149518

IUPAC4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
SMILESC=C(Br)CSc1csc(C(=O)O)c1
InChIInChI=1S/C8H7BrO2S2/c1-5(9)3-12-6-2-7(8(10)11)13-4-6/h2,4H,1,3H2,(H,10,11)
InChIKeyMUIYACIETDRGPN-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.45
Rot. Bonds4

About 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid

4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 79149518) has the molecular formula C8H7BrO2S2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
PubChem CID79149518
Molecular FormulaC8H7BrO2S2
Molecular Weight279.18 g/mol
Exact Mass277.91
IUPAC Name4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
SMILESC=C(Br)CSc1csc(C(=O)O)c1
InChIInChI=1S/C8H7BrO2S2/c1-5(9)3-12-6-2-7(8(10)11)13-4-6/h2,4H,1,3H2,(H,10,11)
InChIKeyMUIYACIETDRGPN-UHFFFAOYSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid (CID 79149518) is 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid is C=C(Br)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is MUIYACIETDRGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S2/c1-5(9)3-12-6-2-7(8(10)11)13-4-6/h2,4H,1,3H2,(H,10,11).
What are the key properties of 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid?
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 279.18 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79149518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).