2-deuterio-4-methylsulfanylbenzaldehyde

C8H8OS — CID 163207681

IUPAC2-deuterio-4-methylsulfanylbenzaldehyde
SMILES[2H]c1cc(SC)ccc1C=O
InChIInChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i2D
InChIKeyQRVYABWJVXXOTN-VMNATFBRSA-N
MW153.22 g/mol
LogP2.22
Rot. Bonds2

About 2-deuterio-4-methylsulfanylbenzaldehyde

2-deuterio-4-methylsulfanylbenzaldehyde (PubChem CID 163207681) has the molecular formula C8H8OS and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-deuterio-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-deuterio-4-methylsulfanylbenzaldehyde
PubChem CID163207681
Molecular FormulaC8H8OS
Molecular Weight153.22 g/mol
Exact Mass153.04
IUPAC Name2-deuterio-4-methylsulfanylbenzaldehyde
SMILES[2H]c1cc(SC)ccc1C=O
InChIInChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i2D
InChIKeyQRVYABWJVXXOTN-VMNATFBRSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.22
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 2-deuterio-4-methylsulfanylbenzaldehyde?
The IUPAC name of 2-deuterio-4-methylsulfanylbenzaldehyde (CID 163207681) is 2-deuterio-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-deuterio-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-deuterio-4-methylsulfanylbenzaldehyde is [2H]c1cc(SC)ccc1C=O.
What is the InChIKey of 2-deuterio-4-methylsulfanylbenzaldehyde?
The InChIKey is QRVYABWJVXXOTN-VMNATFBRSA-N. The full InChI is InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i2D.
What are the key properties of 2-deuterio-4-methylsulfanylbenzaldehyde?
2-deuterio-4-methylsulfanylbenzaldehyde has a molecular weight of 153.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 163207681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).