7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one

C17H13BrO2S — CID 71530209

IUPAC7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(SCCBr)cc2o1
InChIInChI=1S/C17H13BrO2S/c18-8-9-21-13-6-7-14-15(12-4-2-1-3-5-12)11-17(19)20-16(14)10-13/h1-7,10-11H,8-9H2
InChIKeyNNFKLKABNZGUOY-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.95
Rot. Bonds4

About 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one

7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one (PubChem CID 71530209) has the molecular formula C17H13BrO2S and a molecular weight of 361.26 g/mol. Its IUPAC name is 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one
PubChem CID71530209
Molecular FormulaC17H13BrO2S
Molecular Weight361.26 g/mol
Exact Mass359.98
IUPAC Name7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(SCCBr)cc2o1
InChIInChI=1S/C17H13BrO2S/c18-8-9-21-13-6-7-14-15(12-4-2-1-3-5-12)11-17(19)20-16(14)10-13/h1-7,10-11H,8-9H2
InChIKeyNNFKLKABNZGUOY-UHFFFAOYSA-N
XLogP4.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-4-phenylchromen-2-one
CID 678937
7-[(2R)-1-methoxypropan-2-yl]oxy-4-phenylchromen-2-one
CID 172878951
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
4-[3-(bromomethyl)phenyl]chromen-2-one
CID 174877347
7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one
CID 174551414
7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one
CID 11306654
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
CID 11178744
7-[(2E)-2-hydroxyiminopropoxy]-4-phenylchromen-2-one
CID 5416833
7-[(2E)-2-hydroxyimino-2-phenylethoxy]-4-phenylchromen-2-one
CID 6371350

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one?
The IUPAC name of 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one (CID 71530209) is 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one.
What is the SMILES notation for 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one?
The canonical SMILES for 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one is O=c1cc(-c2ccccc2)c2ccc(SCCBr)cc2o1.
What is the InChIKey of 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one?
The InChIKey is NNFKLKABNZGUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2S/c18-8-9-21-13-6-7-14-15(12-4-2-1-3-5-12)11-17(19)20-16(14)10-13/h1-7,10-11H,8-9H2.
What are the key properties of 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one?
7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one has a molecular weight of 361.26 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one is sourced from PubChem (CID 71530209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).