2-butyl-6-hydroxythiochromen-4-one

C13H14O2S — CID 18320779

IUPAC2-butyl-6-hydroxythiochromen-4-one
SMILESCCCCc1cc(=O)c2cc(O)ccc2s1
InChIInChI=1S/C13H14O2S/c1-2-3-4-10-8-12(15)11-7-9(14)5-6-13(11)16-10/h5-8,14H,2-4H2,1H3
InChIKeyLGWSOWVLNGDTLB-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.31
Rot. Bonds3

About 2-butyl-6-hydroxythiochromen-4-one

2-butyl-6-hydroxythiochromen-4-one (PubChem CID 18320779) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-butyl-6-hydroxythiochromen-4-one.

Molecular Properties

Compound Name2-butyl-6-hydroxythiochromen-4-one
PubChem CID18320779
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-butyl-6-hydroxythiochromen-4-one
SMILESCCCCc1cc(=O)c2cc(O)ccc2s1
InChIInChI=1S/C13H14O2S/c1-2-3-4-10-8-12(15)11-7-9(14)5-6-13(11)16-10/h5-8,14H,2-4H2,1H3
InChIKeyLGWSOWVLNGDTLB-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-butyl-6-hydroxythiochromen-4-one 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-butyl-6-hydroxythiochromen-4-one?
The IUPAC name of 2-butyl-6-hydroxythiochromen-4-one (CID 18320779) is 2-butyl-6-hydroxythiochromen-4-one.
What is the SMILES notation for 2-butyl-6-hydroxythiochromen-4-one?
The canonical SMILES for 2-butyl-6-hydroxythiochromen-4-one is CCCCc1cc(=O)c2cc(O)ccc2s1.
What is the InChIKey of 2-butyl-6-hydroxythiochromen-4-one?
The InChIKey is LGWSOWVLNGDTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-2-3-4-10-8-12(15)11-7-9(14)5-6-13(11)16-10/h5-8,14H,2-4H2,1H3.
What are the key properties of 2-butyl-6-hydroxythiochromen-4-one?
2-butyl-6-hydroxythiochromen-4-one has a molecular weight of 234.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-hydroxythiochromen-4-one is sourced from PubChem (CID 18320779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).