3-phenylsulfanylbutanal

C10H12OS — CID 12920563

IUPAC3-phenylsulfanylbutanal
SMILESCC(CC=O)Sc1ccccc1
InChIInChI=1S/C10H12OS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyZATQOYXJRKGDQE-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.76
Rot. Bonds4

About 3-phenylsulfanylbutanal

3-phenylsulfanylbutanal (PubChem CID 12920563) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-phenylsulfanylbutanal.

Molecular Properties

Compound Name3-phenylsulfanylbutanal
PubChem CID12920563
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name3-phenylsulfanylbutanal
SMILESCC(CC=O)Sc1ccccc1
InChIInChI=1S/C10H12OS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyZATQOYXJRKGDQE-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.76
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 3-phenylsulfanylbutanal?
The IUPAC name of 3-phenylsulfanylbutanal (CID 12920563) is 3-phenylsulfanylbutanal.
What is the SMILES notation for 3-phenylsulfanylbutanal?
The canonical SMILES for 3-phenylsulfanylbutanal is CC(CC=O)Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanylbutanal?
The InChIKey is ZATQOYXJRKGDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3.
What are the key properties of 3-phenylsulfanylbutanal?
3-phenylsulfanylbutanal has a molecular weight of 180.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylbutanal is sourced from PubChem (CID 12920563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).