2,2-dimethyl-3H-thiochromen-4-one

C11H12OS — CID 824876

IUPAC2,2-dimethyl-3H-thiochromen-4-one
SMILESCC1(C)CC(=O)c2ccccc2S1
InChIInChI=1S/C11H12OS/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3
InChIKeyFJMCSSKIPWJNLP-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.14
Rot. Bonds

About 2,2-dimethyl-3H-thiochromen-4-one

2,2-dimethyl-3H-thiochromen-4-one (PubChem CID 824876) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 2,2-dimethyl-3H-thiochromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3H-thiochromen-4-one
PubChem CID824876
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name2,2-dimethyl-3H-thiochromen-4-one
SMILESCC1(C)CC(=O)c2ccccc2S1
InChIInChI=1S/C11H12OS/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3
InChIKeyFJMCSSKIPWJNLP-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3H-thiochromen-4-one?
The IUPAC name of 2,2-dimethyl-3H-thiochromen-4-one (CID 824876) is 2,2-dimethyl-3H-thiochromen-4-one.
What is the SMILES notation for 2,2-dimethyl-3H-thiochromen-4-one?
The canonical SMILES for 2,2-dimethyl-3H-thiochromen-4-one is CC1(C)CC(=O)c2ccccc2S1.
What is the InChIKey of 2,2-dimethyl-3H-thiochromen-4-one?
The InChIKey is FJMCSSKIPWJNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3H-thiochromen-4-one?
2,2-dimethyl-3H-thiochromen-4-one has a molecular weight of 192.28 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3H-thiochromen-4-one is sourced from PubChem (CID 824876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).