2-[1-(4-bromophenyl)sulfanylethoxy]oxane

C13H17BrO2S — CID 66808615

IUPAC2-[1-(4-bromophenyl)sulfanylethoxy]oxane
SMILESCC(OC1CCCCO1)Sc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2S/c1-10(16-13-4-2-3-9-15-13)17-12-7-5-11(14)6-8-12/h5-8,10,13H,2-4,9H2,1H3
InChIKeyIIEZAONMVXBXTB-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.43
Rot. Bonds4

About 2-[1-(4-bromophenyl)sulfanylethoxy]oxane

2-[1-(4-bromophenyl)sulfanylethoxy]oxane (PubChem CID 66808615) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)sulfanylethoxy]oxane.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)sulfanylethoxy]oxane
PubChem CID66808615
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name2-[1-(4-bromophenyl)sulfanylethoxy]oxane
SMILESCC(OC1CCCCO1)Sc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2S/c1-10(16-13-4-2-3-9-15-13)17-12-7-5-11(14)6-8-12/h5-8,10,13H,2-4,9H2,1H3
InChIKeyIIEZAONMVXBXTB-UHFFFAOYSA-N
XLogP4.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine
CID 167090366
2-[(1R)-1-(2-bromophenyl)ethoxy]oxane
CID 59069780
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-(4-bromophenoxy)oxane;trimethyl-[4-(oxan-2-yloxy)phenyl]silane
CID 159621581
2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
CID 59724389
(2S)-3-(5-bromo-2-pyridinyl)-2-(oxan-2-yloxy)pentan-3-ol
CID 69166040
2-[2-(4-bromophenyl)ethoxy]oxane;[4-[2-(oxan-2-yloxy)ethyl]phenyl]-di(propan-2-yl)silane
CID 159295209
2-butan-2-yloxyoxane
CID 559028
2-[(2S)-1-[2-[(2S)-2-(oxan-2-yloxy)propoxy]phenoxy]propan-2-yl]oxyoxane
CID 10475739
1,1-dideuterio-2-(oxan-2-yloxy)propan-1-ol
CID 169284168
2-[(2S)-but-3-en-2-yl]oxyoxane
CID 11019115
2-(oxan-2-yloxy)propylhydrazine
CID 175028715

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)sulfanylethoxy]oxane?
The IUPAC name of 2-[1-(4-bromophenyl)sulfanylethoxy]oxane (CID 66808615) is 2-[1-(4-bromophenyl)sulfanylethoxy]oxane.
What is the SMILES notation for 2-[1-(4-bromophenyl)sulfanylethoxy]oxane?
The canonical SMILES for 2-[1-(4-bromophenyl)sulfanylethoxy]oxane is CC(OC1CCCCO1)Sc1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)sulfanylethoxy]oxane?
The InChIKey is IIEZAONMVXBXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-10(16-13-4-2-3-9-15-13)17-12-7-5-11(14)6-8-12/h5-8,10,13H,2-4,9H2,1H3.
What are the key properties of 2-[1-(4-bromophenyl)sulfanylethoxy]oxane?
2-[1-(4-bromophenyl)sulfanylethoxy]oxane has a molecular weight of 317.25 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)sulfanylethoxy]oxane is sourced from PubChem (CID 66808615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).