1-methyl-[1]benzothiolo[2,3-c]pyran-3-one

C12H8O2S — CID 14176043

IUPAC1-methyl-[1]benzothiolo[2,3-c]pyran-3-one
SMILESCc1oc(=O)cc2c1sc1ccccc12
InChIInChI=1S/C12H8O2S/c1-7-12-9(6-11(13)14-7)8-4-2-3-5-10(8)15-12/h2-6H,1H3
InChIKeyZCSGNTOMLKJTBG-UHFFFAOYSA-N
MW216.26 g/mol
LogP3.32
Rot. Bonds

About 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one

1-methyl-[1]benzothiolo[2,3-c]pyran-3-one (PubChem CID 14176043) has the molecular formula C12H8O2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one.

Molecular Properties

Compound Name1-methyl-[1]benzothiolo[2,3-c]pyran-3-one
PubChem CID14176043
Molecular FormulaC12H8O2S
Molecular Weight216.26 g/mol
Exact Mass216.02
IUPAC Name1-methyl-[1]benzothiolo[2,3-c]pyran-3-one
SMILESCc1oc(=O)cc2c1sc1ccccc12
InChIInChI=1S/C12H8O2S/c1-7-12-9(6-11(13)14-7)8-4-2-3-5-10(8)15-12/h2-6H,1H3
InChIKeyZCSGNTOMLKJTBG-UHFFFAOYSA-N
XLogP3.32
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one 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

2,3,4-trimethyldibenzothiophene
CID 15818020
12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione
CID 141183385
4-iodo-2-methyldibenzothiophene
CID 134396873
3,4-dimethylthioxanthen-9-one
CID 13113961
12,24-dimethyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 144723714
bis(dibenzothiophene);ethane
CID 143921746
(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium
CID 91587547
dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 145347991
4-methyldibenzothiophene-1,3-diol
CID 170237244
dibenzothiophene;formaldehyde
CID 20556925
1,3,4-trichloro-2-methylthioxanthen-9-one
CID 151134507
2-iodo-4-methylthioxanthen-9-one
CID 145386741

Frequently Asked Questions

What is the IUPAC name of 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one?
The IUPAC name of 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one (CID 14176043) is 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one.
What is the SMILES notation for 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one?
The canonical SMILES for 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one is Cc1oc(=O)cc2c1sc1ccccc12.
What is the InChIKey of 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one?
The InChIKey is ZCSGNTOMLKJTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S/c1-7-12-9(6-11(13)14-7)8-4-2-3-5-10(8)15-12/h2-6H,1H3.
What are the key properties of 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one?
1-methyl-[1]benzothiolo[2,3-c]pyran-3-one has a molecular weight of 216.26 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-[1]benzothiolo[2,3-c]pyran-3-one is sourced from PubChem (CID 14176043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).