2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane

C12H15Br2ClOS — CID 102836770

IUPAC2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane
SMILESClc1sc(C(Br)CCC2CCCCO2)cc1Br
InChIInChI=1S/C12H15Br2ClOS/c13-9(11-7-10(14)12(15)17-11)5-4-8-3-1-2-6-16-8/h7-9H,1-6H2
InChIKeyBRRBOXDXMQHVCL-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.95
Rot. Bonds4

About 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane

2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane (PubChem CID 102836770) has the molecular formula C12H15Br2ClOS and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane.

Molecular Properties

Compound Name2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane
PubChem CID102836770
Molecular FormulaC12H15Br2ClOS
Molecular Weight402.58 g/mol
Exact Mass399.89
IUPAC Name2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane
SMILESClc1sc(C(Br)CCC2CCCCO2)cc1Br
InChIInChI=1S/C12H15Br2ClOS/c13-9(11-7-10(14)12(15)17-11)5-4-8-3-1-2-6-16-8/h7-9H,1-6H2
InChIKeyBRRBOXDXMQHVCL-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
CID 80534126
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
(4-bromo-5-chlorothiophen-2-yl)-(oxolan-2-yl)methanol
CID 102835045
2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane
CID 103304271
2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane
CID 63950981
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
CID 79991199
1-(5-bromothiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
CID 63951738
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
1-(4-bromo-5-chlorothiophen-2-yl)-3-cyclohexylpropan-1-amine
CID 102828089
2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79731373

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane?
The IUPAC name of 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane (CID 102836770) is 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane.
What is the SMILES notation for 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane?
The canonical SMILES for 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane is Clc1sc(C(Br)CCC2CCCCO2)cc1Br.
What is the InChIKey of 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane?
The InChIKey is BRRBOXDXMQHVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2ClOS/c13-9(11-7-10(14)12(15)17-11)5-4-8-3-1-2-6-16-8/h7-9H,1-6H2.
What are the key properties of 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane?
2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane has a molecular weight of 402.58 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane is sourced from PubChem (CID 102836770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).