4-phenylsulfanyloxane-4-carbaldehyde

C12H14O2S — CID 23238585

IUPAC4-phenylsulfanyloxane-4-carbaldehyde
SMILESO=CC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C12H14O2S/c13-10-12(6-8-14-9-7-12)15-11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKeyZNFGGKPZALXHHG-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.53
Rot. Bonds3

About 4-phenylsulfanyloxane-4-carbaldehyde

4-phenylsulfanyloxane-4-carbaldehyde (PubChem CID 23238585) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-phenylsulfanyloxane-4-carbaldehyde.

Molecular Properties

Compound Name4-phenylsulfanyloxane-4-carbaldehyde
PubChem CID23238585
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4-phenylsulfanyloxane-4-carbaldehyde
SMILESO=CC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C12H14O2S/c13-10-12(6-8-14-9-7-12)15-11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKeyZNFGGKPZALXHHG-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.53
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 4-phenylsulfanyloxane-4-carbaldehyde?
The IUPAC name of 4-phenylsulfanyloxane-4-carbaldehyde (CID 23238585) is 4-phenylsulfanyloxane-4-carbaldehyde.
What is the SMILES notation for 4-phenylsulfanyloxane-4-carbaldehyde?
The canonical SMILES for 4-phenylsulfanyloxane-4-carbaldehyde is O=CC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 4-phenylsulfanyloxane-4-carbaldehyde?
The InChIKey is ZNFGGKPZALXHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-10-12(6-8-14-9-7-12)15-11-4-2-1-3-5-11/h1-5,10H,6-9H2.
What are the key properties of 4-phenylsulfanyloxane-4-carbaldehyde?
4-phenylsulfanyloxane-4-carbaldehyde has a molecular weight of 222.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyloxane-4-carbaldehyde is sourced from PubChem (CID 23238585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).