acetaldehyde;1-benzylsulfanyl-2-methylbenzene

C16H18OS — CID 142946085

IUPACacetaldehyde;1-benzylsulfanyl-2-methylbenzene
SMILESCC=O.Cc1ccccc1SCc1ccccc1
InChIInChI=1S/C14H14S.C2H4O/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13;1-2-3/h2-10H,11H2,1H3;2H,1H3
InChIKeyKICYICJOTFNLDW-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.49
Rot. Bonds3

About acetaldehyde;1-benzylsulfanyl-2-methylbenzene

acetaldehyde;1-benzylsulfanyl-2-methylbenzene (PubChem CID 142946085) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is acetaldehyde;1-benzylsulfanyl-2-methylbenzene.

Molecular Properties

Compound Nameacetaldehyde;1-benzylsulfanyl-2-methylbenzene
PubChem CID142946085
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Nameacetaldehyde;1-benzylsulfanyl-2-methylbenzene
SMILESCC=O.Cc1ccccc1SCc1ccccc1
InChIInChI=1S/C14H14S.C2H4O/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13;1-2-3/h2-10H,11H2,1H3;2H,1H3
InChIKeyKICYICJOTFNLDW-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.49
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 acetaldehyde;1-benzylsulfanyl-2-methylbenzene?
The IUPAC name of acetaldehyde;1-benzylsulfanyl-2-methylbenzene (CID 142946085) is acetaldehyde;1-benzylsulfanyl-2-methylbenzene.
What is the SMILES notation for acetaldehyde;1-benzylsulfanyl-2-methylbenzene?
The canonical SMILES for acetaldehyde;1-benzylsulfanyl-2-methylbenzene is CC=O.Cc1ccccc1SCc1ccccc1.
What is the InChIKey of acetaldehyde;1-benzylsulfanyl-2-methylbenzene?
The InChIKey is KICYICJOTFNLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S.C2H4O/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13;1-2-3/h2-10H,11H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;1-benzylsulfanyl-2-methylbenzene?
acetaldehyde;1-benzylsulfanyl-2-methylbenzene has a molecular weight of 258.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-benzylsulfanyl-2-methylbenzene is sourced from PubChem (CID 142946085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).