2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane

C11H14BrClOS — CID 102764987

IUPAC2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane
SMILESCc1cc(C(Br)C2OCCC2C)sc1Cl
InChIInChI=1S/C11H14BrClOS/c1-6-3-4-14-10(6)9(12)8-5-7(2)11(13)15-8/h5-6,9-10H,3-4H2,1-2H3
InChIKeyZTVUOUFLFMJYSQ-UHFFFAOYSA-N
MW309.66 g/mol
LogP4.57
Rot. Bonds2

About 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane

2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane (PubChem CID 102764987) has the molecular formula C11H14BrClOS and a molecular weight of 309.66 g/mol. Its IUPAC name is 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane.

Molecular Properties

Compound Name2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane
PubChem CID102764987
Molecular FormulaC11H14BrClOS
Molecular Weight309.66 g/mol
Exact Mass307.96
IUPAC Name2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane
SMILESCc1cc(C(Br)C2OCCC2C)sc1Cl
InChIInChI=1S/C11H14BrClOS/c1-6-3-4-14-10(6)9(12)8-5-7(2)11(13)15-8/h5-6,9-10H,3-4H2,1-2H3
InChIKeyZTVUOUFLFMJYSQ-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.66
LogP ≤ 54.57
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

5-[bromo-(2-methylcyclopropyl)methyl]-2-chloro-3-methylthiophene
CID 102764964
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane
CID 115484908
5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene
CID 102765001
5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene
CID 102765040
(2-chloro-4,5-dimethylphenyl)-(3-methyloxolan-2-yl)methanol
CID 113319534
5-[bromo-(4-propan-2-ylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764996
1-(5-chloro-4-methylthiophen-2-yl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 102763790
4-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-2-methylfuran
CID 102764905
1-(5-chloro-4-methylthiophen-2-yl)-2-cyclopropylpropan-1-amine
CID 102763474
3-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-2-methyloxolane
CID 79763708
(1S)-1-(5-chloro-4-methylthiophen-2-yl)ethanol
CID 102765292
2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methylfuran
CID 102765077

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane?
The IUPAC name of 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane (CID 102764987) is 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane.
What is the SMILES notation for 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane?
The canonical SMILES for 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane is Cc1cc(C(Br)C2OCCC2C)sc1Cl.
What is the InChIKey of 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane?
The InChIKey is ZTVUOUFLFMJYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClOS/c1-6-3-4-14-10(6)9(12)8-5-7(2)11(13)15-8/h5-6,9-10H,3-4H2,1-2H3.
What are the key properties of 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane?
2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane has a molecular weight of 309.66 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane is sourced from PubChem (CID 102764987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).