(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one

C17H12O3S — CID 6449199

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)CSc2ccccc21
InChIInChI=1S/C17H12O3S/c18-17-12(9-21-16-4-2-1-3-13(16)17)7-11-5-6-14-15(8-11)20-10-19-14/h1-8H,9-10H2/b12-7+
InChIKeyUYBCHQUXVVIYLX-KPKJPENVSA-N
MW296.35 g/mol
LogP3.79
Rot. Bonds1

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one (PubChem CID 6449199) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one
PubChem CID6449199
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)CSc2ccccc21
InChIInChI=1S/C17H12O3S/c18-17-12(9-21-16-4-2-1-3-13(16)17)7-11-5-6-14-15(8-11)20-10-19-14/h1-8H,9-10H2/b12-7+
InChIKeyUYBCHQUXVVIYLX-KPKJPENVSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-one
CID 5354492
2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid
CID 779296
3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 95472
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
(2E)-3-(2H-1,3-Benzodioxol-5-yl)-1-(thiophen-2-yl)prop-2-en-1-one
CID 5761071
Mao-B-IN-14
CID 45906922
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 127034301
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449197
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-hydroxy-3-methoxyphenyl)methylene)-, (Z)-
CID 6449198
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-, (Z)-
CID 6449202
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449205

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one (CID 6449199) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one is O=C1/C(=C/c2ccc3c(c2)OCO3)CSc2ccccc21.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one?
The InChIKey is UYBCHQUXVVIYLX-KPKJPENVSA-N. The full InChI is InChI=1S/C17H12O3S/c18-17-12(9-21-16-4-2-1-3-13(16)17)7-11-5-6-14-15(8-11)20-10-19-14/h1-8H,9-10H2/b12-7+.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one has a molecular weight of 296.35 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one is sourced from PubChem (CID 6449199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).