2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite

C22H20BrIN2O2S2 — CID 177150869

IUPAC2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite
SMILESCOc1ccccc1SN(CCSI)c1noc2c1CC1(CC1)c1ccc(Br)cc1-2
InChIInChI=1S/C22H20BrIN2O2S2/c1-27-18-4-2-3-5-19(18)30-26(10-11-29-24)21-16-13-22(8-9-22)17-7-6-14(23)12-15(17)20(16)28-25-21/h2-7,12H,8-11,13H2,1H3
InChIKeyVYKZTPOLEQWUHL-UHFFFAOYSA-N
MW615.36 g/mol
LogP7.30
Rot. Bonds7

About 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite

2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite (PubChem CID 177150869) has the molecular formula C22H20BrIN2O2S2 and a molecular weight of 615.36 g/mol. Its IUPAC name is 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite.

Molecular Properties

Compound Name2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite
PubChem CID177150869
Molecular FormulaC22H20BrIN2O2S2
Molecular Weight615.36 g/mol
Exact Mass613.92
IUPAC Name2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite
SMILESCOc1ccccc1SN(CCSI)c1noc2c1CC1(CC1)c1ccc(Br)cc1-2
InChIInChI=1S/C22H20BrIN2O2S2/c1-27-18-4-2-3-5-19(18)30-26(10-11-29-24)21-16-13-22(8-9-22)17-7-6-14(23)12-15(17)20(16)28-25-21/h2-7,12H,8-11,13H2,1H3
InChIKeyVYKZTPOLEQWUHL-UHFFFAOYSA-N
XLogP7.30
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.36
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177151091
8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150943
1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol
CID 177150814
N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol
CID 177151098
[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone
CID 177150964
N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150973
[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol
CID 177151024
N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150975
[5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol
CID 82160263
5-(4-bromo-2-methoxyphenyl)-4-pyridin-2-yl-1,2-oxazol-3-amine
CID 115370348
5-(5-bromo-2-methoxyphenyl)-4-propan-2-yl-1,2-oxazol-3-amine
CID 112742090
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846588

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite?
The IUPAC name of 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite (CID 177150869) is 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite.
What is the SMILES notation for 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite?
The canonical SMILES for 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite is COc1ccccc1SN(CCSI)c1noc2c1CC1(CC1)c1ccc(Br)cc1-2.
What is the InChIKey of 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite?
The InChIKey is VYKZTPOLEQWUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrIN2O2S2/c1-27-18-4-2-3-5-19(18)30-26(10-11-29-24)21-16-13-22(8-9-22)17-7-6-14(23)12-15(17)20(16)28-25-21/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite?
2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite has a molecular weight of 615.36 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite is sourced from PubChem (CID 177150869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).