2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione

C15H16O3S — CID 10107508

IUPAC2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione
SMILESCC1=C(SC(C)C(C)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16O3S/c1-8-13(17)11-6-4-5-7-12(11)14(18)15(8)19-10(3)9(2)16/h4-7,9-10,16H,1-3H3
InChIKeyDJJUMVQTJRVTRN-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.84
Rot. Bonds3

About 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione

2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione (PubChem CID 10107508) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione
PubChem CID10107508
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione
SMILESCC1=C(SC(C)C(C)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16O3S/c1-8-13(17)11-6-4-5-7-12(11)14(18)15(8)19-10(3)9(2)16/h4-7,9-10,16H,1-3H3
InChIKeyDJJUMVQTJRVTRN-UHFFFAOYSA-N
XLogP2.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione (CID 10107508) is 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione is CC1=C(SC(C)C(C)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione?
The InChIKey is DJJUMVQTJRVTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-8-13(17)11-6-4-5-7-12(11)14(18)15(8)19-10(3)9(2)16/h4-7,9-10,16H,1-3H3.
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione?
2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione has a molecular weight of 276.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 10107508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).