(5-bromothiophen-2-yl)-nitromethanesulfinate

C5H3BrNO4S2- — CID 174381952

IUPAC(5-bromothiophen-2-yl)-nitromethanesulfinate
SMILESO=[N+]([O-])C(c1ccc(Br)s1)S(=O)[O-]
InChIInChI=1S/C5H4BrNO4S2/c6-4-2-1-3(12-4)5(7(8)9)13(10)11/h1-2,5H,(H,10,11)/p-1
InChIKeyLBXPDDFKDNGJSE-UHFFFAOYSA-M
MW285.12 g/mol
LogP1.66
Rot. Bonds3

About (5-bromothiophen-2-yl)-nitromethanesulfinate

(5-bromothiophen-2-yl)-nitromethanesulfinate (PubChem CID 174381952) has the molecular formula C5H3BrNO4S2- and a molecular weight of 285.12 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-nitromethanesulfinate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-nitromethanesulfinate
PubChem CID174381952
Molecular FormulaC5H3BrNO4S2-
Molecular Weight285.12 g/mol
Exact Mass283.87
IUPAC Name(5-bromothiophen-2-yl)-nitromethanesulfinate
SMILESO=[N+]([O-])C(c1ccc(Br)s1)S(=O)[O-]
InChIInChI=1S/C5H4BrNO4S2/c6-4-2-1-3(12-4)5(7(8)9)13(10)11/h1-2,5H,(H,10,11)/p-1
InChIKeyLBXPDDFKDNGJSE-UHFFFAOYSA-M
XLogP1.66
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(2-nitroethyl)thiophene
CID 14929134
(5-bromothiophen-2-yl)methanesulfinate
CID 175264944
2-bromo-5-(1-chlorobutyl)thiophene
CID 61085689
2-bromo-5-(2-nitroethenyl)thiophene
CID 54399398
2-(5-bromothiophen-2-yl)-2-hydroxyacetic acid
CID 61345849
6-(5-bromothiophen-2-yl)-6-hydroxyhexanoic acid
CID 61101885
(1R)-1-(5-bromothiophen-2-yl)-N-[2-[(R)-tert-butylsulfinyl]ethyl]ethanamine
CID 97322543
1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60975117
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79606534
2-(5-bromothiophen-2-yl)-4-methylpentanal
CID 83844459

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-nitromethanesulfinate?
The IUPAC name of (5-bromothiophen-2-yl)-nitromethanesulfinate (CID 174381952) is (5-bromothiophen-2-yl)-nitromethanesulfinate.
What is the SMILES notation for (5-bromothiophen-2-yl)-nitromethanesulfinate?
The canonical SMILES for (5-bromothiophen-2-yl)-nitromethanesulfinate is O=[N+]([O-])C(c1ccc(Br)s1)S(=O)[O-].
What is the InChIKey of (5-bromothiophen-2-yl)-nitromethanesulfinate?
The InChIKey is LBXPDDFKDNGJSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4BrNO4S2/c6-4-2-1-3(12-4)5(7(8)9)13(10)11/h1-2,5H,(H,10,11)/p-1.
What are the key properties of (5-bromothiophen-2-yl)-nitromethanesulfinate?
(5-bromothiophen-2-yl)-nitromethanesulfinate has a molecular weight of 285.12 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-nitromethanesulfinate is sourced from PubChem (CID 174381952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).