3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde

C10H11BrO2S — CID 126997324

IUPAC3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde
SMILESO=CC1(Cc2cc(Br)cs2)CCOC1
InChIInChI=1S/C10H11BrO2S/c11-8-3-9(14-5-8)4-10(6-12)1-2-13-7-10/h3,5-6H,1-2,4,7H2
InChIKeyHMQULJJHNIKIGB-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.66
Rot. Bonds3

About 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde

3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde (PubChem CID 126997324) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde
PubChem CID126997324
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde
SMILESO=CC1(Cc2cc(Br)cs2)CCOC1
InChIInChI=1S/C10H11BrO2S/c11-8-3-9(14-5-8)4-10(6-12)1-2-13-7-10/h3,5-6H,1-2,4,7H2
InChIKeyHMQULJJHNIKIGB-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromothiophen-2-yl)methyl]oxan-4-amine
CID 63220178
3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol
CID 65149057
3-[(3-chlorophenyl)methyl]oxolane-3-carbaldehyde
CID 130663247
3-(furan-2-ylmethyl)oxolane-3-carbaldehyde
CID 130663249
4-bromo-2-[[1-(bromomethyl)cyclobutyl]methyl]thiophene
CID 66049313
[1-[(4-bromothiophen-2-yl)methyl]cyclopropyl]methanamine
CID 66025971
4-[[(4-bromothiophen-2-yl)methylamino]methyl]oxan-4-ol
CID 78928753
3-(3-bromophenyl)oxolane-3-carbaldehyde
CID 130418265
1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79856783
1-(4-bromothiophen-2-yl)-N-methyl-N-[[3-(methylaminomethyl)oxolan-3-yl]methyl]methanamine
CID 62260251
1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
CID 65389916
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexan-1-ol
CID 65147574

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde (CID 126997324) is 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde is O=CC1(Cc2cc(Br)cs2)CCOC1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde?
The InChIKey is HMQULJJHNIKIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c11-8-3-9(14-5-8)4-10(6-12)1-2-13-7-10/h3,5-6H,1-2,4,7H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde?
3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde has a molecular weight of 275.17 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 126997324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).