3-prop-2-enyl-1H-isothiochromen-4-one

C12H12OS — CID 14291169

IUPAC3-prop-2-enyl-1H-isothiochromen-4-one
SMILESC=CCC1SCc2ccccc2C1=O
InChIInChI=1S/C12H12OS/c1-2-5-11-12(13)10-7-4-3-6-9(10)8-14-11/h2-4,6-7,11H,1,5,8H2
InChIKeyPIOQJYDDBKGAAS-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.06
Rot. Bonds2

About 3-prop-2-enyl-1H-isothiochromen-4-one

3-prop-2-enyl-1H-isothiochromen-4-one (PubChem CID 14291169) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-prop-2-enyl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-1H-isothiochromen-4-one
PubChem CID14291169
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name3-prop-2-enyl-1H-isothiochromen-4-one
SMILESC=CCC1SCc2ccccc2C1=O
InChIInChI=1S/C12H12OS/c1-2-5-11-12(13)10-7-4-3-6-9(10)8-14-11/h2-4,6-7,11H,1,5,8H2
InChIKeyPIOQJYDDBKGAAS-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82885566
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
(2S)-2-[[methyl(prop-2-enyl)amino]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 125478186
CID 15963515
CID 15963515
(2R)-2-[[(2R)-3-oxo-1,2-dihydroinden-2-yl]methyl]-2,3-dihydroinden-1-one
CID 910021
(2S)-2-but-2-enyl-2,3-dihydroinden-1-one
CID 67713890
(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
CID 122202366
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
(1R)-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalene
CID 138977422
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one
CID 69170621
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-1H-isothiochromen-4-one?
The IUPAC name of 3-prop-2-enyl-1H-isothiochromen-4-one (CID 14291169) is 3-prop-2-enyl-1H-isothiochromen-4-one.
What is the SMILES notation for 3-prop-2-enyl-1H-isothiochromen-4-one?
The canonical SMILES for 3-prop-2-enyl-1H-isothiochromen-4-one is C=CCC1SCc2ccccc2C1=O.
What is the InChIKey of 3-prop-2-enyl-1H-isothiochromen-4-one?
The InChIKey is PIOQJYDDBKGAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-2-5-11-12(13)10-7-4-3-6-9(10)8-14-11/h2-4,6-7,11H,1,5,8H2.
What are the key properties of 3-prop-2-enyl-1H-isothiochromen-4-one?
3-prop-2-enyl-1H-isothiochromen-4-one has a molecular weight of 204.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1H-isothiochromen-4-one is sourced from PubChem (CID 14291169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).