5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one

C14H18O2S — CID 115651095

IUPAC5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESCSCCCOc1cccc2c1CCCC2=O
InChIInChI=1S/C14H18O2S/c1-17-10-4-9-16-14-8-3-5-11-12(14)6-2-7-13(11)15/h3,5,8H,2,4,6-7,9-10H2,1H3
InChIKeyNKIWSALLOFDOMM-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.34
Rot. Bonds5

About 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one

5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 115651095) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID115651095
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESCSCCCOc1cccc2c1CCCC2=O
InChIInChI=1S/C14H18O2S/c1-17-10-4-9-16-14-8-3-5-11-12(14)6-2-7-13(11)15/h3,5,8H,2,4,6-7,9-10H2,1H3
InChIKeyNKIWSALLOFDOMM-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 115651095) is 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one is CSCCCOc1cccc2c1CCCC2=O.
What is the InChIKey of 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is NKIWSALLOFDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-17-10-4-9-16-14-8-3-5-11-12(14)6-2-7-13(11)15/h3,5,8H,2,4,6-7,9-10H2,1H3.
What are the key properties of 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one?
5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 250.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 115651095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).