[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium

C16H19O2S+ — CID 149125335

IUPAC[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium
SMILESCOc1ccc(C(=O)CC(C)[SH+]C)c2ccccc12
InChIInChI=1S/C16H18O2S/c1-11(19-3)10-15(17)13-8-9-16(18-2)14-7-5-4-6-12(13)14/h4-9,11H,10H2,1-3H3/p+1
InChIKeyRAUFEZPDAJYWEY-UHFFFAOYSA-O
MW275.39 g/mol
LogP3.25
Rot. Bonds5

About [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium

[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium (PubChem CID 149125335) has the molecular formula C16H19O2S+ and a molecular weight of 275.39 g/mol. Its IUPAC name is [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium.

Molecular Properties

Compound Name[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium
PubChem CID149125335
Molecular FormulaC16H19O2S+
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium
SMILESCOc1ccc(C(=O)CC(C)[SH+]C)c2ccccc12
InChIInChI=1S/C16H18O2S/c1-11(19-3)10-15(17)13-8-9-16(18-2)14-7-5-4-6-12(13)14/h4-9,11H,10H2,1-3H3/p+1
InChIKeyRAUFEZPDAJYWEY-UHFFFAOYSA-O
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium?
The IUPAC name of [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium (CID 149125335) is [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium.
What is the SMILES notation for [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium?
The canonical SMILES for [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium is COc1ccc(C(=O)CC(C)[SH+]C)c2ccccc12.
What is the InChIKey of [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium?
The InChIKey is RAUFEZPDAJYWEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18O2S/c1-11(19-3)10-15(17)13-8-9-16(18-2)14-7-5-4-6-12(13)14/h4-9,11H,10H2,1-3H3/p+1.
What are the key properties of [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium?
[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium has a molecular weight of 275.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium is sourced from PubChem (CID 149125335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).