S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate

C13H12O5S — CID 139606258

IUPACS-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
SMILESCOc1cc(O)c2c(=O)oc(CSC(C)=O)cc2c1
InChIInChI=1S/C13H12O5S/c1-7(14)19-6-10-4-8-3-9(17-2)5-11(15)12(8)13(16)18-10/h3-5,15H,6H2,1-2H3
InChIKeyNQOOKJDMDQRTQB-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.29
Rot. Bonds3

About S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate

S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate (PubChem CID 139606258) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
PubChem CID139606258
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC NameS-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
SMILESCOc1cc(O)c2c(=O)oc(CSC(C)=O)cc2c1
InChIInChI=1S/C13H12O5S/c1-7(14)19-6-10-4-8-3-9(17-2)5-11(15)12(8)13(16)18-10/h3-5,15H,6H2,1-2H3
InChIKeyNQOOKJDMDQRTQB-UHFFFAOYSA-N
XLogP2.29
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate with MolForge

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

Launch Full Analysis

Related Compounds

8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one
CID 45359353
8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one
CID 20609319
6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
CID 102304306
8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one
CID 10376324
tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate
CID 10854321
S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457045
8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one
CID 133188375
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one
CID 72947237
3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one
CID 24882464
3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one
CID 146116190
4-hydroxy-5,7-dimethoxynaphthalene-2-carboxylic acid
CID 73013811

Frequently Asked Questions

What is the IUPAC name of S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate?
The IUPAC name of S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate (CID 139606258) is S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate?
The canonical SMILES for S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate is COc1cc(O)c2c(=O)oc(CSC(C)=O)cc2c1.
What is the InChIKey of S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate?
The InChIKey is NQOOKJDMDQRTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-7(14)19-6-10-4-8-3-9(17-2)5-11(15)12(8)13(16)18-10/h3-5,15H,6H2,1-2H3.
What are the key properties of S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate?
S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate has a molecular weight of 280.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate is sourced from PubChem (CID 139606258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).