CID 67504586

C6H3BrNO2S3- — CID 67504586

IUPAC—
SMILESO=[N+]([O-])c1cc(Br)ccc1[S-](=S)=S
InChIInChI=1S/C6H3BrNO2S3/c7-4-1-2-6(13(11)12)5(3-4)8(9)10/h1-3H/q-1
InChIKeyZIYAGMAIUKSYLP-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.26
Rot. Bonds2

About CID 67504586

CID 67504586 (PubChem CID 67504586) has the molecular formula C6H3BrNO2S3- and a molecular weight of 297.20 g/mol.

Molecular Properties

Compound NameCID 67504586
PubChem CID67504586
Molecular FormulaC6H3BrNO2S3-
Molecular Weight297.20 g/mol
Exact Mass295.85
IUPAC Name—
SMILESO=[N+]([O-])c1cc(Br)ccc1[S-](=S)=S
InChIInChI=1S/C6H3BrNO2S3/c7-4-1-2-6(13(11)12)5(3-4)8(9)10/h1-3H/q-1
InChIKeyZIYAGMAIUKSYLP-UHFFFAOYSA-N
XLogP2.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.26
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': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
5-bromo-2-nitroaniline;methane
CID 139511978
4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene
CID 20741124
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CID 77134429
4-bromo-N-(4-bromo-2-nitrophenyl)-N-ethenyl-2-nitroaniline
CID 175624339
(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
CID 131190762
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
(NE)-N-[(4-bromo-2-nitrophenyl)methylidene]hydroxylamine
CID 114385733
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423

Frequently Asked Questions

What is the IUPAC name of CID 67504586?
The IUPAC name of CID 67504586 (CID 67504586) is not available.
What is the SMILES notation for CID 67504586?
The canonical SMILES for CID 67504586 is O=[N+]([O-])c1cc(Br)ccc1[S-](=S)=S.
What is the InChIKey of CID 67504586?
The InChIKey is ZIYAGMAIUKSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrNO2S3/c7-4-1-2-6(13(11)12)5(3-4)8(9)10/h1-3H/q-1.
What are the key properties of CID 67504586?
CID 67504586 has a molecular weight of 297.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67504586 is sourced from PubChem (CID 67504586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).