2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone

C15H16O2S — CID 102371029

IUPAC2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone
SMILESCCOC(SC)C(=O)c1cccc2ccccc12
InChIInChI=1S/C15H16O2S/c1-3-17-15(18-2)14(16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,15H,3H2,1-2H3
InChIKeyNIKGBQYLQCXWDI-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.75
Rot. Bonds5

About 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone

2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone (PubChem CID 102371029) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone
PubChem CID102371029
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone
SMILESCCOC(SC)C(=O)c1cccc2ccccc12
InChIInChI=1S/C15H16O2S/c1-3-17-15(18-2)14(16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,15H,3H2,1-2H3
InChIKeyNIKGBQYLQCXWDI-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
2-(hydroxymethyl)-1-naphthalen-1-ylbutan-1-one
CID 116923135
2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
CID 53441615
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
2-iodo-1-naphthalen-1-ylbutane-1,3-dione
CID 165350066
diethoxyphosphoryl(naphthalen-1-yl)methanone
CID 23002000
CID 102208465
CID 102208465
ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate
CID 139842745
N-[(4-bromophenyl)-ethoxymethyl]naphthalene-1-carboxamide
CID 143316973

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone?
The IUPAC name of 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone (CID 102371029) is 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone is CCOC(SC)C(=O)c1cccc2ccccc12.
What is the InChIKey of 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone?
The InChIKey is NIKGBQYLQCXWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-3-17-15(18-2)14(16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,15H,3H2,1-2H3.
What are the key properties of 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone?
2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone has a molecular weight of 260.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone is sourced from PubChem (CID 102371029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).