2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone

C9H6BrNO2S — CID 130792934

IUPAC2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone
SMILESO=C(CBr)c1cccc2[nH]c(=S)oc12
InChIInChI=1S/C9H6BrNO2S/c10-4-7(12)5-2-1-3-6-8(5)13-9(14)11-6/h1-3H,4H2,(H,11,14)
InChIKeyINKBACPJPYCLNB-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.07
Rot. Bonds2

About 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone

2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone (PubChem CID 130792934) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone
PubChem CID130792934
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone
SMILESO=C(CBr)c1cccc2[nH]c(=S)oc12
InChIInChI=1S/C9H6BrNO2S/c10-4-7(12)5-2-1-3-6-8(5)13-9(14)11-6/h1-3H,4H2,(H,11,14)
InChIKeyINKBACPJPYCLNB-UHFFFAOYSA-N
XLogP3.07
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(chloromethyl)-3H-1,3-benzoxazole-2-thione
CID 131216690
2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone
CID 130938708
2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone
CID 131319792
2-bromo-1-(2-bromo-3-hydroxyphenyl)ethanone
CID 130883630
2-bromo-1-(2-ethyl-1,3-benzoxazol-7-yl)ethanone
CID 131465086
2-sulfanylidene-3H-1,3-benzoxazole-7-sulfonyl chloride
CID 130882340
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
3-(2-bromoacetyl)-1H-pyridin-2-one
CID 45081162
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
CID 115351482
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
4-(2-bromoacetyl)-5-(2-chloroacetyl)chromen-2-one
CID 90255792

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone (CID 130792934) is 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone is O=C(CBr)c1cccc2[nH]c(=S)oc12.
What is the InChIKey of 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone?
The InChIKey is INKBACPJPYCLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c10-4-7(12)5-2-1-3-6-8(5)13-9(14)11-6/h1-3H,4H2,(H,11,14).
What are the key properties of 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone?
2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone has a molecular weight of 272.12 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone is sourced from PubChem (CID 130792934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).