2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane

C10H11Br3OS — CID 81327191

IUPAC2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane
SMILESCC1CCC(C(Br)c2cc(Br)sc2Br)O1
InChIInChI=1S/C10H11Br3OS/c1-5-2-3-7(14-5)9(12)6-4-8(11)15-10(6)13/h4-5,7,9H,2-3H2,1H3
InChIKeyDWTLGLNYSUDVDB-UHFFFAOYSA-N
MW418.98 g/mol
LogP5.28
Rot. Bonds2

About 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane

2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane (PubChem CID 81327191) has the molecular formula C10H11Br3OS and a molecular weight of 418.98 g/mol. Its IUPAC name is 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane
PubChem CID81327191
Molecular FormulaC10H11Br3OS
Molecular Weight418.98 g/mol
Exact Mass415.81
IUPAC Name2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane
SMILESCC1CCC(C(Br)c2cc(Br)sc2Br)O1
InChIInChI=1S/C10H11Br3OS/c1-5-2-3-7(14-5)9(12)6-4-8(11)15-10(6)13/h4-5,7,9H,2-3H2,1H3
InChIKeyDWTLGLNYSUDVDB-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.98
LogP ≤ 55.28
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-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane
CID 81329757
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane
CID 81327702
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane
CID 81326767
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
CID 81327276
2-[bromo-(4-methoxynaphthalen-1-yl)methyl]-5-methyloxolane
CID 81327868
(2,5-dibromothiophen-3-yl)-(5-methyloxolan-2-yl)methanone
CID 81329910
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane
CID 81473459
N-[(5-bromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 81331178
2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane
CID 81326671
(2,5-dibromothiophen-3-yl)-(2-methyloxolan-3-yl)methanol
CID 79762717
2-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-5-methyloxolane
CID 81327783
2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane
CID 81326844

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane?
The IUPAC name of 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane (CID 81327191) is 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane is CC1CCC(C(Br)c2cc(Br)sc2Br)O1.
What is the InChIKey of 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane?
The InChIKey is DWTLGLNYSUDVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br3OS/c1-5-2-3-7(14-5)9(12)6-4-8(11)15-10(6)13/h4-5,7,9H,2-3H2,1H3.
What are the key properties of 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane?
2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane has a molecular weight of 418.98 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane is sourced from PubChem (CID 81327191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).