2-propan-2-yl-1,3-dithiolane-2-carbaldehyde

C7H12OS2 — CID 130025040

IUPAC2-propan-2-yl-1,3-dithiolane-2-carbaldehyde
SMILESCC(C)C1(C=O)SCCS1
InChIInChI=1S/C7H12OS2/c1-6(2)7(5-8)9-3-4-10-7/h5-6H,3-4H2,1-2H3
InChIKeyOYQFHLJGBPGNNV-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.02
Rot. Bonds2

About 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde

2-propan-2-yl-1,3-dithiolane-2-carbaldehyde (PubChem CID 130025040) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde.

Molecular Properties

Compound Name2-propan-2-yl-1,3-dithiolane-2-carbaldehyde
PubChem CID130025040
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name2-propan-2-yl-1,3-dithiolane-2-carbaldehyde
SMILESCC(C)C1(C=O)SCCS1
InChIInChI=1S/C7H12OS2/c1-6(2)7(5-8)9-3-4-10-7/h5-6H,3-4H2,1-2H3
InChIKeyOYQFHLJGBPGNNV-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propan-2-yl-1,3-dithiolane-2-carbaldehyde?
The IUPAC name of 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde (CID 130025040) is 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde.
What is the SMILES notation for 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde?
The canonical SMILES for 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde is CC(C)C1(C=O)SCCS1.
What is the InChIKey of 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde?
The InChIKey is OYQFHLJGBPGNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-6(2)7(5-8)9-3-4-10-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde?
2-propan-2-yl-1,3-dithiolane-2-carbaldehyde has a molecular weight of 176.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3-dithiolane-2-carbaldehyde is sourced from PubChem (CID 130025040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).