2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one

C14H18OS — CID 118198306

IUPAC2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)CSC1CCc2ccccc2C1=O
InChIInChI=1S/C14H18OS/c1-10(2)9-16-13-8-7-11-5-3-4-6-12(11)14(13)15/h3-6,10,13H,7-9H2,1-2H3
InChIKeyJZEDJPGVMCASIU-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.57
Rot. Bonds3

About 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one

2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 118198306) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID118198306
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)CSC1CCc2ccccc2C1=O
InChIInChI=1S/C14H18OS/c1-10(2)9-16-13-8-7-11-5-3-4-6-12(11)14(13)15/h3-6,10,13H,7-9H2,1-2H3
InChIKeyJZEDJPGVMCASIU-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one (CID 118198306) is 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one is CC(C)CSC1CCc2ccccc2C1=O.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JZEDJPGVMCASIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-10(2)9-16-13-8-7-11-5-3-4-6-12(11)14(13)15/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one?
2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 234.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 118198306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).