2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one

C16H14OS — CID 12958816

IUPAC2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1Sc1ccccc1
InChIInChI=1S/C16H14OS/c17-16-14-9-5-4-6-12(14)10-11-15(16)18-13-7-2-1-3-8-13/h1-9,15H,10-11H2
InChIKeySHYMSVKFELDEIP-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.98
Rot. Bonds2

About 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one

2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 12958816) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID12958816
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1Sc1ccccc1
InChIInChI=1S/C16H14OS/c17-16-14-9-5-4-6-12(14)10-11-15(16)18-13-7-2-1-3-8-13/h1-9,15H,10-11H2
InChIKeySHYMSVKFELDEIP-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one (CID 12958816) is 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CCC1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SHYMSVKFELDEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS/c17-16-14-9-5-4-6-12(14)10-11-15(16)18-13-7-2-1-3-8-13/h1-9,15H,10-11H2.
What are the key properties of 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one?
2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 254.35 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 12958816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).