2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid

C6H5Br2NO2S2 — CID 142012433

IUPAC2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid
SMILESO=C(O)CNSc1cc(Br)c(Br)s1
InChIInChI=1S/C6H5Br2NO2S2/c7-3-1-5(12-6(3)8)13-9-2-4(10)11/h1,9H,2H2,(H,10,11)
InChIKeyWIBTZMNTHYEEGR-UHFFFAOYSA-N
MW347.05 g/mol
LogP2.95
Rot. Bonds4

About 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid

2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid (PubChem CID 142012433) has the molecular formula C6H5Br2NO2S2 and a molecular weight of 347.05 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid
PubChem CID142012433
Molecular FormulaC6H5Br2NO2S2
Molecular Weight347.05 g/mol
Exact Mass344.81
IUPAC Name2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid
SMILESO=C(O)CNSc1cc(Br)c(Br)s1
InChIInChI=1S/C6H5Br2NO2S2/c7-3-1-5(12-6(3)8)13-9-2-4(10)11/h1,9H,2H2,(H,10,11)
InChIKeyWIBTZMNTHYEEGR-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.05
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid?
The IUPAC name of 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid (CID 142012433) is 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid?
The canonical SMILES for 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid is O=C(O)CNSc1cc(Br)c(Br)s1.
What is the InChIKey of 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid?
The InChIKey is WIBTZMNTHYEEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2NO2S2/c7-3-1-5(12-6(3)8)13-9-2-4(10)11/h1,9H,2H2,(H,10,11).
What are the key properties of 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid?
2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid has a molecular weight of 347.05 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid is sourced from PubChem (CID 142012433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).