2-butylsulfanyl-3-methylnaphthalene-1,4-dione

C15H16O2S — CID 10083974

IUPAC2-butylsulfanyl-3-methylnaphthalene-1,4-dione
SMILESCCCCSC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16O2S/c1-3-4-9-18-15-10(2)13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9H2,1-2H3
InChIKeyDCORJFQVZDXXMH-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.87
Rot. Bonds4

About 2-butylsulfanyl-3-methylnaphthalene-1,4-dione

2-butylsulfanyl-3-methylnaphthalene-1,4-dione (PubChem CID 10083974) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-butylsulfanyl-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-butylsulfanyl-3-methylnaphthalene-1,4-dione
PubChem CID10083974
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name2-butylsulfanyl-3-methylnaphthalene-1,4-dione
SMILESCCCCSC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16O2S/c1-3-4-9-18-15-10(2)13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9H2,1-2H3
InChIKeyDCORJFQVZDXXMH-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-butylsulfanyl-3-methylnaphthalene-1,4-dione (CID 10083974) is 2-butylsulfanyl-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-butylsulfanyl-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-butylsulfanyl-3-methylnaphthalene-1,4-dione is CCCCSC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-butylsulfanyl-3-methylnaphthalene-1,4-dione?
The InChIKey is DCORJFQVZDXXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-3-4-9-18-15-10(2)13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-butylsulfanyl-3-methylnaphthalene-1,4-dione?
2-butylsulfanyl-3-methylnaphthalene-1,4-dione has a molecular weight of 260.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 10083974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).