2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane

C12H15BrO3S — CID 19762934

IUPAC2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane
SMILESCOc1ccccc1OCC1CSC(CBr)O1
InChIInChI=1S/C12H15BrO3S/c1-14-10-4-2-3-5-11(10)15-7-9-8-17-12(6-13)16-9/h2-5,9,12H,6-8H2,1H3
InChIKeyPKCSMDGQYLPBTL-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.93
Rot. Bonds5

About 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane

2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane (PubChem CID 19762934) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane.

Molecular Properties

Compound Name2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane
PubChem CID19762934
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane
SMILESCOc1ccccc1OCC1CSC(CBr)O1
InChIInChI=1S/C12H15BrO3S/c1-14-10-4-2-3-5-11(10)15-7-9-8-17-12(6-13)16-9/h2-5,9,12H,6-8H2,1H3
InChIKeyPKCSMDGQYLPBTL-UHFFFAOYSA-N
XLogP2.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-[(2-methoxyphenoxy)methyl]-1,3-dioxolane
CID 19762930
3-bromo-5-[(2-methoxyphenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 102548676
N-[[5-[(2-methoxyphenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine
CID 62458867
CID 66849130
CID 66849130
2-deuterio-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidine
CID 139643561
2-[(2-methoxyphenoxy)methyl]-1,3-dioxole
CID 141236691
ethane;2-[(2-methylphenoxy)methyl]thiirane
CID 144517451
3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane
CID 83190076
4-[(2-methoxyphenoxy)methyl]piperidine
CID 22248030
methanesulfonic acid;5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one
CID 87722700
2-[(2-methoxyphenoxy)methyl]-4-[(4-methylphenyl)methyl]morpholine
CID 46041237
(2S)-2-[(2-methoxyphenoxy)methyl]-4-[(4-methylphenyl)methyl]morpholine
CID 92984994

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane?
The IUPAC name of 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane (CID 19762934) is 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane.
What is the SMILES notation for 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane?
The canonical SMILES for 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane is COc1ccccc1OCC1CSC(CBr)O1.
What is the InChIKey of 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane?
The InChIKey is PKCSMDGQYLPBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-14-10-4-2-3-5-11(10)15-7-9-8-17-12(6-13)16-9/h2-5,9,12H,6-8H2,1H3.
What are the key properties of 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane?
2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane has a molecular weight of 319.22 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane is sourced from PubChem (CID 19762934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).