2,2-dimethyl-3-methylidenethiochromen-4-one

C12H12OS — CID 10560141

IUPAC2,2-dimethyl-3-methylidenethiochromen-4-one
SMILESC=C1C(=O)c2ccccc2SC1(C)C
InChIInChI=1S/C12H12OS/c1-8-11(13)9-6-4-5-7-10(9)14-12(8,2)3/h4-7H,1H2,2-3H3
InChIKeyAZXHQAPELXXHOR-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.31
Rot. Bonds

About 2,2-dimethyl-3-methylidenethiochromen-4-one

2,2-dimethyl-3-methylidenethiochromen-4-one (PubChem CID 10560141) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-methylidenethiochromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3-methylidenethiochromen-4-one
PubChem CID10560141
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name2,2-dimethyl-3-methylidenethiochromen-4-one
SMILESC=C1C(=O)c2ccccc2SC1(C)C
InChIInChI=1S/C12H12OS/c1-8-11(13)9-6-4-5-7-10(9)14-12(8,2)3/h4-7H,1H2,2-3H3
InChIKeyAZXHQAPELXXHOR-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methylidene-1-benzothiophen-3-one
CID 91303028
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene
CID 101191828
2,2-diacetyl-1-benzothiophen-3-one
CID 102166292
(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one
CID 10682252
2-methyl-2-phenyl-4H-1,4-benzothiazin-3-one
CID 13293493
4,4-dimethyl-2-methylidene-3H-naphthalen-1-one
CID 57081376
4-ethyl-2,2-dimethylthiochromene
CID 71101504
2,2-diphenyl-3H-1,3-benzothiazin-4-one
CID 23828720
2,2-dimethyl-3-(2-trimethylsilylethynyl)-3H-thiochromen-4-one
CID 22323749
6-methylidene-5H-benzo[b][1,4]benzothiazepine
CID 4227223
copper;1H-indole-2,3-dione
CID 70626411

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-methylidenethiochromen-4-one?
The IUPAC name of 2,2-dimethyl-3-methylidenethiochromen-4-one (CID 10560141) is 2,2-dimethyl-3-methylidenethiochromen-4-one.
What is the SMILES notation for 2,2-dimethyl-3-methylidenethiochromen-4-one?
The canonical SMILES for 2,2-dimethyl-3-methylidenethiochromen-4-one is C=C1C(=O)c2ccccc2SC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-methylidenethiochromen-4-one?
The InChIKey is AZXHQAPELXXHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-8-11(13)9-6-4-5-7-10(9)14-12(8,2)3/h4-7H,1H2,2-3H3.
What are the key properties of 2,2-dimethyl-3-methylidenethiochromen-4-one?
2,2-dimethyl-3-methylidenethiochromen-4-one has a molecular weight of 204.29 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-methylidenethiochromen-4-one is sourced from PubChem (CID 10560141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).