2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione

C14H14O3S — CID 10061255

IUPAC2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione
SMILESCC1=C(SCC(C)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3S/c1-8(15)7-18-14-9(2)12(16)10-5-3-4-6-11(10)13(14)17/h3-6,8,15H,7H2,1-2H3
InChIKeyIGXDIJNRTSEDOT-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.45
Rot. Bonds3

About 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione

2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione (PubChem CID 10061255) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione
PubChem CID10061255
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione
SMILESCC1=C(SCC(C)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3S/c1-8(15)7-18-14-9(2)12(16)10-5-3-4-6-11(10)13(14)17/h3-6,8,15H,7H2,1-2H3
InChIKeyIGXDIJNRTSEDOT-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione (CID 10061255) is 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione is CC1=C(SCC(C)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione?
The InChIKey is IGXDIJNRTSEDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-8(15)7-18-14-9(2)12(16)10-5-3-4-6-11(10)13(14)17/h3-6,8,15H,7H2,1-2H3.
What are the key properties of 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione?
2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione has a molecular weight of 262.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 10061255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).