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

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Related Compounds

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-naphthalen-1-ylacetamide
CID 9457130
N-(4-iodo-2,6-dimethylphenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 126189699
2-naphthalen-1-ylsulfanylacetaldehyde
CID 57268910
3-naphthalen-1-ylsulfanyl-1-phenylpropan-1-one
CID 12667048
1-(4-naphthalen-1-ylsulfanylphenyl)ethanone
CID 53343510
N-(2-bromo-4,5-dimethylphenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 126178248
N-(3-bromophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 4237422
N-(3-chlorophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922768
1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid
CID 175303082
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
N-methyl-2-naphthalen-1-ylsulfanylbenzamide
CID 2801926
2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
CID 60645589

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).