1-methyl-3-propan-2-yl-1H-isothiochromen-4-one

C13H16OS — CID 105356432

IUPAC1-methyl-3-propan-2-yl-1H-isothiochromen-4-one
SMILESCC1SC(C(C)C)C(=O)c2ccccc21
InChIInChI=1S/C13H16OS/c1-8(2)13-12(14)11-7-5-4-6-10(11)9(3)15-13/h4-9,13H,1-3H3
InChIKeyMHHRLCVACFPYCG-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.70
Rot. Bonds1

About 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one

1-methyl-3-propan-2-yl-1H-isothiochromen-4-one (PubChem CID 105356432) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-1H-isothiochromen-4-one
PubChem CID105356432
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-methyl-3-propan-2-yl-1H-isothiochromen-4-one
SMILESCC1SC(C(C)C)C(=O)c2ccccc21
InChIInChI=1S/C13H16OS/c1-8(2)13-12(14)11-7-5-4-6-10(11)9(3)15-13/h4-9,13H,1-3H3
InChIKeyMHHRLCVACFPYCG-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 92537111
(1S,3R,12S,14S)-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one?
The IUPAC name of 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one (CID 105356432) is 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one.
What is the SMILES notation for 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one?
The canonical SMILES for 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one is CC1SC(C(C)C)C(=O)c2ccccc21.
What is the InChIKey of 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one?
The InChIKey is MHHRLCVACFPYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-8(2)13-12(14)11-7-5-4-6-10(11)9(3)15-13/h4-9,13H,1-3H3.
What are the key properties of 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one?
1-methyl-3-propan-2-yl-1H-isothiochromen-4-one has a molecular weight of 220.34 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-1H-isothiochromen-4-one is sourced from PubChem (CID 105356432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).