2-tert-butylsulfanyl-1-naphthalen-2-ylethanone

C16H18OS — CID 60645601

IUPAC2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
SMILESCC(C)(C)SCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H18OS/c1-16(2,3)18-11-15(17)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,11H2,1-3H3
InChIKeyXVJQVADBTBKGDG-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.55
Rot. Bonds3

About 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone

2-tert-butylsulfanyl-1-naphthalen-2-ylethanone (PubChem CID 60645601) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
PubChem CID60645601
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
SMILESCC(C)(C)SCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H18OS/c1-16(2,3)18-11-15(17)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,11H2,1-3H3
InChIKeyXVJQVADBTBKGDG-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-tert-butylsulfanyl-1-quinolin-6-ylethanone
CID 81219969
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
triethyl-(2-naphthalen-2-yl-2-oxoethyl)azanium
CID 130452133
3-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-1-one
CID 116608473
2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone
CID 5026999
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
naphthalene-2-carboxylic acid
CID 175967775
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
CID 60645589
3-amino-5,5-dimethyl-1-naphthalen-2-ylhexan-1-one
CID 116614651
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone (CID 60645601) is 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone is CC(C)(C)SCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone?
The InChIKey is XVJQVADBTBKGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-16(2,3)18-11-15(17)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,11H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone?
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone 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 2-tert-butylsulfanyl-1-naphthalen-2-ylethanone is sourced from PubChem (CID 60645601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).