4-[bromo-(5-methylthiophen-2-yl)methyl]oxane

C11H15BrOS — CID 62905520

IUPAC4-[bromo-(5-methylthiophen-2-yl)methyl]oxane
SMILESCc1ccc(C(Br)C2CCOCC2)s1
InChIInChI=1S/C11H15BrOS/c1-8-2-3-10(14-8)11(12)9-4-6-13-7-5-9/h2-3,9,11H,4-7H2,1H3
InChIKeyBHUYQKMUXNMSNQ-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.92
Rot. Bonds2

About 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane

4-[bromo-(5-methylthiophen-2-yl)methyl]oxane (PubChem CID 62905520) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane.

Molecular Properties

Compound Name4-[bromo-(5-methylthiophen-2-yl)methyl]oxane
PubChem CID62905520
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name4-[bromo-(5-methylthiophen-2-yl)methyl]oxane
SMILESCc1ccc(C(Br)C2CCOCC2)s1
InChIInChI=1S/C11H15BrOS/c1-8-2-3-10(14-8)11(12)9-4-6-13-7-5-9/h2-3,9,11H,4-7H2,1H3
InChIKeyBHUYQKMUXNMSNQ-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.92
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(cyclopentyl)methyl]-5-methylthiophene
CID 63435697
4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane
CID 65278822
2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene
CID 114458690
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 105012049
N-methyl-1-(5-methylthiophen-2-yl)-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63725566
2-[bromo(cyclopentyl)methyl]-5-methoxythiophene
CID 130588210
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
(S)-(5-bromothiophen-2-yl)-(oxan-4-yl)methanamine;hydrochloride
CID 171240660
(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine
CID 131603717
[2,6-dioxaspiro[4.5]decan-9-yl-(5-methylthiophen-2-yl)methyl]hydrazine
CID 105325556
1-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-3-(oxan-4-yl)urea
CID 100678158
2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene
CID 63439010

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane?
The IUPAC name of 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane (CID 62905520) is 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane.
What is the SMILES notation for 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane?
The canonical SMILES for 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane is Cc1ccc(C(Br)C2CCOCC2)s1.
What is the InChIKey of 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane?
The InChIKey is BHUYQKMUXNMSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-8-2-3-10(14-8)11(12)9-4-6-13-7-5-9/h2-3,9,11H,4-7H2,1H3.
What are the key properties of 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane?
4-[bromo-(5-methylthiophen-2-yl)methyl]oxane has a molecular weight of 275.21 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(5-methylthiophen-2-yl)methyl]oxane is sourced from PubChem (CID 62905520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).