bromomethyl benzoate;thiirane

C10H11BrO2S — CID 175312292

IUPACbromomethyl benzoate;thiirane
SMILESC1CS1.O=C(OCBr)c1ccccc1
InChIInChI=1S/C8H7BrO2.C2H4S/c9-6-11-8(10)7-4-2-1-3-5-7;1-2-3-1/h1-5H,6H2;1-2H2
InChIKeyPQNSMUXSEOVHKZ-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.93
Rot. Bonds2

About bromomethyl benzoate;thiirane

bromomethyl benzoate;thiirane (PubChem CID 175312292) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is bromomethyl benzoate;thiirane.

Molecular Properties

Compound Namebromomethyl benzoate;thiirane
PubChem CID175312292
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Namebromomethyl benzoate;thiirane
SMILESC1CS1.O=C(OCBr)c1ccccc1
InChIInChI=1S/C8H7BrO2.C2H4S/c9-6-11-8(10)7-4-2-1-3-5-7;1-2-3-1/h1-5H,6H2;1-2H2
InChIKeyPQNSMUXSEOVHKZ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
(sulfonylamino)methyl benzoate
CID 140531159
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium hydroxymethyl benzoate
CID 22993318
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
CID 158970570
CID 158970570
benzyl benzoate
CID 2345
[3,5-bis(bromomethyl)phenyl]methyl benzoate
CID 102160107
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-benzoyloxypropanoic acid
CID 21263483
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984

Frequently Asked Questions

What is the IUPAC name of bromomethyl benzoate;thiirane?
The IUPAC name of bromomethyl benzoate;thiirane (CID 175312292) is bromomethyl benzoate;thiirane.
What is the SMILES notation for bromomethyl benzoate;thiirane?
The canonical SMILES for bromomethyl benzoate;thiirane is C1CS1.O=C(OCBr)c1ccccc1.
What is the InChIKey of bromomethyl benzoate;thiirane?
The InChIKey is PQNSMUXSEOVHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2.C2H4S/c9-6-11-8(10)7-4-2-1-3-5-7;1-2-3-1/h1-5H,6H2;1-2H2.
What are the key properties of bromomethyl benzoate;thiirane?
bromomethyl benzoate;thiirane has a molecular weight of 275.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl benzoate;thiirane is sourced from PubChem (CID 175312292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).