3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde

C14H18O2S — CID 116524155

IUPAC3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde
SMILESCC1(C)CCC(CSc2cccc(C=O)c2)O1
InChIInChI=1S/C14H18O2S/c1-14(2)7-6-12(16-14)10-17-13-5-3-4-11(8-13)9-15/h3-5,8-9,12H,6-7,10H2,1-2H3
InChIKeyXRMUZXQRYQLYBP-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.55
Rot. Bonds4

About 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde

3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde (PubChem CID 116524155) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde
PubChem CID116524155
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde
SMILESCC1(C)CCC(CSc2cccc(C=O)c2)O1
InChIInChI=1S/C14H18O2S/c1-14(2)7-6-12(16-14)10-17-13-5-3-4-11(8-13)9-15/h3-5,8-9,12H,6-7,10H2,1-2H3
InChIKeyXRMUZXQRYQLYBP-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde (CID 116524155) is 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde is CC1(C)CCC(CSc2cccc(C=O)c2)O1.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde?
The InChIKey is XRMUZXQRYQLYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-14(2)7-6-12(16-14)10-17-13-5-3-4-11(8-13)9-15/h3-5,8-9,12H,6-7,10H2,1-2H3.
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde?
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde has a molecular weight of 250.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 116524155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).