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

C16H18OS — CID 60645589

IUPAC2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
SMILESCC(C)(C)SCC(=O)c1cccc2ccccc12
InChIInChI=1S/C16H18OS/c1-16(2,3)18-11-15(17)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3
InChIKeyBMHZTGXMZPZCHN-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.55
Rot. Bonds3

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

2-tert-butylsulfanyl-1-naphthalen-1-ylethanone (PubChem CID 60645589) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
PubChem CID60645589
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
SMILESCC(C)(C)SCC(=O)c1cccc2ccccc12
InChIInChI=1S/C16H18OS/c1-16(2,3)18-11-15(17)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3
InChIKeyBMHZTGXMZPZCHN-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-isoquinolin-5-ylethanone
CID 65133357
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300
2-tert-butylsulfanyl-1-quinolin-5-ylethanone
CID 81220116
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
dimethyl-(2-naphthalen-1-yl-2-oxoethyl)sulfanium
CID 58905973
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
3-naphthalen-1-yl-3-oxopropanoate
CID 22261669
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 14919333
4-methyl-1-naphthalen-1-ylpent-4-en-1-one
CID 114473529

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-naphthalen-1-ylethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-naphthalen-1-ylethanone (CID 60645589) is 2-tert-butylsulfanyl-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-naphthalen-1-ylethanone is CC(C)(C)SCC(=O)c1cccc2ccccc12.
What is the InChIKey of 2-tert-butylsulfanyl-1-naphthalen-1-ylethanone?
The InChIKey is BMHZTGXMZPZCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-16(2,3)18-11-15(17)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,11H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-naphthalen-1-ylethanone?
2-tert-butylsulfanyl-1-naphthalen-1-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-1-ylethanone is sourced from PubChem (CID 60645589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).