3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one

C16H18OS — CID 40645894

IUPAC3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1cccc2ccccc12
InChIInChI=1S/C16H18OS/c1-16(2,3)15(17)11-18-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3
InChIKeyCDBICRBZFIZQOT-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.55
Rot. Bonds3

About 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one

3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one (PubChem CID 40645894) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one
PubChem CID40645894
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1cccc2ccccc12
InChIInChI=1S/C16H18OS/c1-16(2,3)15(17)11-18-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3
InChIKeyCDBICRBZFIZQOT-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one (CID 40645894) is 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one is CC(C)(C)C(=O)CSc1cccc2ccccc12.
What is the InChIKey of 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one?
The InChIKey is CDBICRBZFIZQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-16(2,3)15(17)11-18-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one?
3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one has a molecular weight of 258.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one is sourced from PubChem (CID 40645894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).