4-bromo-2-propan-2-ylsulfanylbenzaldehyde

C10H11BrOS — CID 63803394

IUPAC4-bromo-2-propan-2-ylsulfanylbenzaldehyde
SMILESCC(C)Sc1cc(Br)ccc1C=O
InChIInChI=1S/C10H11BrOS/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-7H,1-2H3
InChIKeySOSXCMCHPMPLCX-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.76
Rot. Bonds3

About 4-bromo-2-propan-2-ylsulfanylbenzaldehyde

4-bromo-2-propan-2-ylsulfanylbenzaldehyde (PubChem CID 63803394) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 4-bromo-2-propan-2-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-propan-2-ylsulfanylbenzaldehyde
PubChem CID63803394
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name4-bromo-2-propan-2-ylsulfanylbenzaldehyde
SMILESCC(C)Sc1cc(Br)ccc1C=O
InChIInChI=1S/C10H11BrOS/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-7H,1-2H3
InChIKeySOSXCMCHPMPLCX-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-ylsulfanylbenzaldehyde?
The IUPAC name of 4-bromo-2-propan-2-ylsulfanylbenzaldehyde (CID 63803394) is 4-bromo-2-propan-2-ylsulfanylbenzaldehyde.
What is the SMILES notation for 4-bromo-2-propan-2-ylsulfanylbenzaldehyde?
The canonical SMILES for 4-bromo-2-propan-2-ylsulfanylbenzaldehyde is CC(C)Sc1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-propan-2-ylsulfanylbenzaldehyde?
The InChIKey is SOSXCMCHPMPLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-7H,1-2H3.
What are the key properties of 4-bromo-2-propan-2-ylsulfanylbenzaldehyde?
4-bromo-2-propan-2-ylsulfanylbenzaldehyde has a molecular weight of 259.17 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-ylsulfanylbenzaldehyde is sourced from PubChem (CID 63803394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).