2-phenyl-2,2-bis(sulfanyl)acetaldehyde

C8H8OS2 — CID 90879722

IUPAC2-phenyl-2,2-bis(sulfanyl)acetaldehyde
SMILESO=CC(S)(S)c1ccccc1
InChIInChI=1S/C8H8OS2/c9-6-8(10,11)7-4-2-1-3-5-7/h1-6,10-11H
InChIKeyHEDGDRDSWOQPQJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.90
Rot. Bonds2

About 2-phenyl-2,2-bis(sulfanyl)acetaldehyde

2-phenyl-2,2-bis(sulfanyl)acetaldehyde (PubChem CID 90879722) has the molecular formula C8H8OS2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-phenyl-2,2-bis(sulfanyl)acetaldehyde.

Molecular Properties

Compound Name2-phenyl-2,2-bis(sulfanyl)acetaldehyde
PubChem CID90879722
Molecular FormulaC8H8OS2
Molecular Weight184.28 g/mol
Exact Mass184.00
IUPAC Name2-phenyl-2,2-bis(sulfanyl)acetaldehyde
SMILESO=CC(S)(S)c1ccccc1
InChIInChI=1S/C8H8OS2/c9-6-8(10,11)7-4-2-1-3-5-7/h1-6,10-11H
InChIKeyHEDGDRDSWOQPQJ-UHFFFAOYSA-N
XLogP1.90
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,2-bis(sulfanyl)acetaldehyde?
The IUPAC name of 2-phenyl-2,2-bis(sulfanyl)acetaldehyde (CID 90879722) is 2-phenyl-2,2-bis(sulfanyl)acetaldehyde.
What is the SMILES notation for 2-phenyl-2,2-bis(sulfanyl)acetaldehyde?
The canonical SMILES for 2-phenyl-2,2-bis(sulfanyl)acetaldehyde is O=CC(S)(S)c1ccccc1.
What is the InChIKey of 2-phenyl-2,2-bis(sulfanyl)acetaldehyde?
The InChIKey is HEDGDRDSWOQPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS2/c9-6-8(10,11)7-4-2-1-3-5-7/h1-6,10-11H.
What are the key properties of 2-phenyl-2,2-bis(sulfanyl)acetaldehyde?
2-phenyl-2,2-bis(sulfanyl)acetaldehyde has a molecular weight of 184.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,2-bis(sulfanyl)acetaldehyde is sourced from PubChem (CID 90879722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).