2-benzylsulfanylbenzaldehyde

C14H12OS — CID 11117809

IUPAC2-benzylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1SCc1ccccc1
InChIInChI=1S/C14H12OS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeySWVKTJBDZNJLDT-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.79
Rot. Bonds4

About 2-benzylsulfanylbenzaldehyde

2-benzylsulfanylbenzaldehyde (PubChem CID 11117809) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-benzylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-benzylsulfanylbenzaldehyde
PubChem CID11117809
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name2-benzylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1SCc1ccccc1
InChIInChI=1S/C14H12OS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeySWVKTJBDZNJLDT-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.79
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 2-benzylsulfanylbenzaldehyde?
The IUPAC name of 2-benzylsulfanylbenzaldehyde (CID 11117809) is 2-benzylsulfanylbenzaldehyde.
What is the SMILES notation for 2-benzylsulfanylbenzaldehyde?
The canonical SMILES for 2-benzylsulfanylbenzaldehyde is O=Cc1ccccc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylbenzaldehyde?
The InChIKey is SWVKTJBDZNJLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of 2-benzylsulfanylbenzaldehyde?
2-benzylsulfanylbenzaldehyde has a molecular weight of 228.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylbenzaldehyde is sourced from PubChem (CID 11117809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).