2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane

C10H12BrClOS — CID 80531717

IUPAC2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane
SMILESClc1ccsc1C(Br)C1CCCCO1
InChIInChI=1S/C10H12BrClOS/c11-9(8-3-1-2-5-13-8)10-7(12)4-6-14-10/h4,6,8-9H,1-3,5H2
InChIKeyYUASWRKMFUCFFP-UHFFFAOYSA-N
MW295.63 g/mol
LogP4.41
Rot. Bonds2

About 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane

2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane (PubChem CID 80531717) has the molecular formula C10H12BrClOS and a molecular weight of 295.63 g/mol. Its IUPAC name is 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane.

Molecular Properties

Compound Name2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane
PubChem CID80531717
Molecular FormulaC10H12BrClOS
Molecular Weight295.63 g/mol
Exact Mass293.95
IUPAC Name2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane
SMILESClc1ccsc1C(Br)C1CCCCO1
InChIInChI=1S/C10H12BrClOS/c11-9(8-3-1-2-5-13-8)10-7(12)4-6-14-10/h4,6,8-9H,1-3,5H2
InChIKeyYUASWRKMFUCFFP-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane?
The IUPAC name of 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane (CID 80531717) is 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane.
What is the SMILES notation for 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane?
The canonical SMILES for 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane is Clc1ccsc1C(Br)C1CCCCO1.
What is the InChIKey of 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane?
The InChIKey is YUASWRKMFUCFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClOS/c11-9(8-3-1-2-5-13-8)10-7(12)4-6-14-10/h4,6,8-9H,1-3,5H2.
What are the key properties of 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane?
2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane has a molecular weight of 295.63 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane is sourced from PubChem (CID 80531717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).