1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone

C27H26O2S — CID 161367210

IUPAC1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone
SMILESCCc1ccc(C(C)=O)c2ccccc12.CSc1ccc(C(C)=O)c2ccccc12
InChIInChI=1S/C14H14O.C13H12OS/c1-3-11-8-9-12(10(2)15)14-7-5-4-6-13(11)14;1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h4-9H,3H2,1-2H3;3-8H,1-2H3
InChIKeyVPYWVVNXJHKOOM-UHFFFAOYSA-N
MW414.57 g/mol
LogP7.37
Rot. Bonds4

About 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone

1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone (PubChem CID 161367210) has the molecular formula C27H26O2S and a molecular weight of 414.57 g/mol. Its IUPAC name is 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone
PubChem CID161367210
Molecular FormulaC27H26O2S
Molecular Weight414.57 g/mol
Exact Mass414.17
IUPAC Name1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone
SMILESCCc1ccc(C(C)=O)c2ccccc12.CSc1ccc(C(C)=O)c2ccccc12
InChIInChI=1S/C14H14O.C13H12OS/c1-3-11-8-9-12(10(2)15)14-7-5-4-6-13(11)14;1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h4-9H,3H2,1-2H3;3-8H,1-2H3
InChIKeyVPYWVVNXJHKOOM-UHFFFAOYSA-N
XLogP7.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone?
The IUPAC name of 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone (CID 161367210) is 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone is CCc1ccc(C(C)=O)c2ccccc12.CSc1ccc(C(C)=O)c2ccccc12.
What is the InChIKey of 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone?
The InChIKey is VPYWVVNXJHKOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C13H12OS/c1-3-11-8-9-12(10(2)15)14-7-5-4-6-13(11)14;1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h4-9H,3H2,1-2H3;3-8H,1-2H3.
What are the key properties of 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone?
1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone has a molecular weight of 414.57 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone is sourced from PubChem (CID 161367210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).