1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone

C10H10O3S — CID 66871315

IUPAC1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone
SMILESCOc1cc2c(cc1C(C)=O)OCS2
InChIInChI=1S/C10H10O3S/c1-6(11)7-3-9-10(14-5-13-9)4-8(7)12-2/h3-4H,5H2,1-2H3
InChIKeyIPSLMMHAWLBZJQ-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.34
Rot. Bonds2

About 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone

1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone (PubChem CID 66871315) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone
PubChem CID66871315
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone
SMILESCOc1cc2c(cc1C(C)=O)OCS2
InChIInChI=1S/C10H10O3S/c1-6(11)7-3-9-10(14-5-13-9)4-8(7)12-2/h3-4H,5H2,1-2H3
InChIKeyIPSLMMHAWLBZJQ-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone 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

1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone
CID 66871442
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone
CID 66871409
2-(5-methoxy-1,3-benzoxathiol-6-yl)ethanol
CID 117303089
4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid
CID 117389021
1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
CID 117381881
3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine
CID 117351535
(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 50902406
1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
1-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CID 3017916
1-(3-methoxy-5,8-dimethylnaphthalen-2-yl)ethanone
CID 11333653

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone?
The IUPAC name of 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone (CID 66871315) is 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone.
What is the SMILES notation for 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone?
The canonical SMILES for 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone is COc1cc2c(cc1C(C)=O)OCS2.
What is the InChIKey of 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone?
The InChIKey is IPSLMMHAWLBZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-6(11)7-3-9-10(14-5-13-9)4-8(7)12-2/h3-4H,5H2,1-2H3.
What are the key properties of 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone?
1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone has a molecular weight of 210.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone is sourced from PubChem (CID 66871315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).