2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one

C13H14OS — CID 43536458

IUPAC2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one
SMILESCC1CC(=O)c2cc3c(cc2S1)CCC3
InChIInChI=1S/C13H14OS/c1-8-5-12(14)11-6-9-3-2-4-10(9)7-13(11)15-8/h6-8H,2-5H2,1H3
InChIKeyUVZDWOHPRMZKAR-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.24
Rot. Bonds

About 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one

2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one (PubChem CID 43536458) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one.

Molecular Properties

Compound Name2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one
PubChem CID43536458
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one
SMILESCC1CC(=O)c2cc3c(cc2S1)CCC3
InChIInChI=1S/C13H14OS/c1-8-5-12(14)11-6-9-3-2-4-10(9)7-13(11)15-8/h6-8H,2-5H2,1H3
InChIKeyUVZDWOHPRMZKAR-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one?
The IUPAC name of 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one (CID 43536458) is 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one.
What is the SMILES notation for 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one?
The canonical SMILES for 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one is CC1CC(=O)c2cc3c(cc2S1)CCC3.
What is the InChIKey of 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one?
The InChIKey is UVZDWOHPRMZKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-8-5-12(14)11-6-9-3-2-4-10(9)7-13(11)15-8/h6-8H,2-5H2,1H3.
What are the key properties of 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one?
2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one has a molecular weight of 218.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g]thiochromen-4-one is sourced from PubChem (CID 43536458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).