4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane

C10H12Br2OS — CID 106471691

IUPAC4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
SMILESBrc1csc(CC2COCCC2Br)c1
InChIInChI=1S/C10H12Br2OS/c11-8-4-9(14-6-8)3-7-5-13-2-1-10(7)12/h4,6-7,10H,1-3,5H2
InChIKeyRAXXKDZAMQHKGW-UHFFFAOYSA-N
MW340.08 g/mol
LogP3.85
Rot. Bonds2

About 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane

4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane (PubChem CID 106471691) has the molecular formula C10H12Br2OS and a molecular weight of 340.08 g/mol. Its IUPAC name is 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
PubChem CID106471691
Molecular FormulaC10H12Br2OS
Molecular Weight340.08 g/mol
Exact Mass337.90
IUPAC Name4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
SMILESBrc1csc(CC2COCCC2Br)c1
InChIInChI=1S/C10H12Br2OS/c11-8-4-9(14-6-8)3-7-5-13-2-1-10(7)12/h4,6-7,10H,1-3,5H2
InChIKeyRAXXKDZAMQHKGW-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 53.85
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

3-[(4-bromothiophen-2-yl)methyl]-N-methyloxan-4-amine
CID 106469214
3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
CID 106469388
4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene
CID 83191367
5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran
CID 106471683
4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene
CID 63470529
2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole
CID 106471592
3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
CID 103061385
4-[(4-bromothiophen-2-yl)methyl]thiolan-3-ol
CID 83190729
4-bromo-3-[(4-methylphenyl)methyl]oxane
CID 106471574
4-bromo-3-[(4-ethylphenyl)methyl]oxane
CID 106471612
4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
CID 106471640
N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 81022554

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane?
The IUPAC name of 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane (CID 106471691) is 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane.
What is the SMILES notation for 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane?
The canonical SMILES for 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane is Brc1csc(CC2COCCC2Br)c1.
What is the InChIKey of 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane?
The InChIKey is RAXXKDZAMQHKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2OS/c11-8-4-9(14-6-8)3-7-5-13-2-1-10(7)12/h4,6-7,10H,1-3,5H2.
What are the key properties of 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane?
4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane has a molecular weight of 340.08 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane is sourced from PubChem (CID 106471691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).