1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one

C20H18OS — CID 175351953

IUPAC1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one
SMILESO=C(CCSc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C20H18OS/c21-18(13-14-22-19-10-2-1-3-11-19)15-17-9-6-8-16-7-4-5-12-20(16)17/h1-12H,13-15H2
InChIKeyWNGUSTODJGQNKG-UHFFFAOYSA-N
MW306.43 g/mol
LogP5.13
Rot. Bonds6

About 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one

1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one (PubChem CID 175351953) has the molecular formula C20H18OS and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one
PubChem CID175351953
Molecular FormulaC20H18OS
Molecular Weight306.43 g/mol
Exact Mass306.11
IUPAC Name1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one
SMILESO=C(CCSc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C20H18OS/c21-18(13-14-22-19-10-2-1-3-11-19)15-17-9-6-8-16-7-4-5-12-20(16)17/h1-12H,13-15H2
InChIKeyWNGUSTODJGQNKG-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 57239921
4-ethoxy-1-naphthalen-1-ylbutan-2-one
CID 61054445
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
1-naphthalen-1-ylpentane-2,4-dione
CID 54264117
1-naphthalen-1-ylbutan-2-one
CID 4564544
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
5-amino-4-oxopentanoic acid;2-naphthalen-1-ylacetic acid
CID 175124384
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
5-methylsulfonyl-1-naphthalen-1-ylpentan-2-one
CID 105084239
2-naphthalen-1-yl-1-phenylethanone
CID 10900926

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one?
The IUPAC name of 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one (CID 175351953) is 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one.
What is the SMILES notation for 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one?
The canonical SMILES for 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one is O=C(CCSc1ccccc1)Cc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one?
The InChIKey is WNGUSTODJGQNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18OS/c21-18(13-14-22-19-10-2-1-3-11-19)15-17-9-6-8-16-7-4-5-12-20(16)17/h1-12H,13-15H2.
What are the key properties of 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one?
1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one has a molecular weight of 306.43 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one is sourced from PubChem (CID 175351953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).