(2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane

C12H10BrFN2O2S — CID 145101536

IUPAC(2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane
SMILESCC.O=c1oc2ccccc2c2c1nc(Br)n2SF
InChIInChI=1S/C10H4BrFN2O2S.C2H6/c11-10-13-7-8(14(10)17-12)5-3-1-2-4-6(5)16-9(7)15;1-2/h1-4H;1-2H3
InChIKeyNDGPAVYCXYRCJU-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.31
Rot. Bonds1

About (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane

(2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane (PubChem CID 145101536) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane.

Molecular Properties

Compound Name(2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane
PubChem CID145101536
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Name(2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane
SMILESCC.O=c1oc2ccccc2c2c1nc(Br)n2SF
InChIInChI=1S/C10H4BrFN2O2S.C2H6/c11-10-13-7-8(14(10)17-12)5-3-1-2-4-6(5)16-9(7)15;1-2/h1-4H;1-2H3
InChIKeyNDGPAVYCXYRCJU-UHFFFAOYSA-N
XLogP4.31
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethylchromeno[3,4-d]imidazol-4-one
CID 773639
1-[2-(dimethylamino)ethyl]chromeno[3,4-d]imidazol-4-one
CID 740267
chromeno[3,4-b]pyrazin-5-one
CID 691239
1-[3-(diethylamino)propyl]chromeno[3,4-d]imidazol-4-one
CID 845300
1-(2,5-dimethylphenyl)chromeno[3,4-d]imidazol-4-one
CID 66646808
ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one
CID 91292022
naphtho[1,2-c]chromen-5-one
CID 102526290
2-(4-bromophenyl)chromeno[4,3-c]pyrazol-4-one
CID 5311761
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
CID 164668894
1-(cyclohexylmethyl)chromeno[3,4-d]imidazol-4-one
CID 22434306
4-hydroxy-3-methylchromen-2-one
CID 54687016

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane?
The IUPAC name of (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane (CID 145101536) is (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane.
What is the SMILES notation for (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane?
The canonical SMILES for (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane is CC.O=c1oc2ccccc2c2c1nc(Br)n2SF.
What is the InChIKey of (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane?
The InChIKey is NDGPAVYCXYRCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrFN2O2S.C2H6/c11-10-13-7-8(14(10)17-12)5-3-1-2-4-6(5)16-9(7)15;1-2/h1-4H;1-2H3.
What are the key properties of (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane?
(2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane has a molecular weight of 345.19 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-oxochromeno[3,4-d]imidazol-1-yl) thiohypofluorite;ethane is sourced from PubChem (CID 145101536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).