3-methylisothiochromen-1-one

C10H8OS — CID 14814143

IUPAC3-methylisothiochromen-1-one
SMILESCc1cc2ccccc2c(=O)s1
InChIInChI=1S/C10H8OS/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H3
InChIKeyJXDYUXMEKLFOGC-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.57
Rot. Bonds

About 3-methylisothiochromen-1-one

3-methylisothiochromen-1-one (PubChem CID 14814143) has the molecular formula C10H8OS and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-methylisothiochromen-1-one.

Molecular Properties

Compound Name3-methylisothiochromen-1-one
PubChem CID14814143
Molecular FormulaC10H8OS
Molecular Weight176.24 g/mol
Exact Mass176.03
IUPAC Name3-methylisothiochromen-1-one
SMILESCc1cc2ccccc2c(=O)s1
InChIInChI=1S/C10H8OS/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H3
InChIKeyJXDYUXMEKLFOGC-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one
CID 23543635
3-cyclohexylisothiochromen-1-one
CID 14814144
2-methylbenzo[e][1]benzothiole
CID 13101461
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015275
6-methylbenzo[a]anthracene-7,12-dione
CID 12934886
9-methylanthracene;naphthalene
CID 142881908
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015253
2-methylthieno[2,3-b]thiochromen-4-one
CID 14920148
sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide
CID 158311681
10,14-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-one
CID 118473639

Frequently Asked Questions

What is the IUPAC name of 3-methylisothiochromen-1-one?
The IUPAC name of 3-methylisothiochromen-1-one (CID 14814143) is 3-methylisothiochromen-1-one.
What is the SMILES notation for 3-methylisothiochromen-1-one?
The canonical SMILES for 3-methylisothiochromen-1-one is Cc1cc2ccccc2c(=O)s1.
What is the InChIKey of 3-methylisothiochromen-1-one?
The InChIKey is JXDYUXMEKLFOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H3.
What are the key properties of 3-methylisothiochromen-1-one?
3-methylisothiochromen-1-one has a molecular weight of 176.24 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylisothiochromen-1-one is sourced from PubChem (CID 14814143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).