6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione

C13H12O3S — CID 137292703

IUPAC6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione
SMILESC=CCc1c(O)c(O)cc2c(C)cc(=S)oc12
InChIInChI=1S/C13H12O3S/c1-3-4-8-12(15)10(14)6-9-7(2)5-11(17)16-13(8)9/h3,5-6,14-15H,1,4H2,2H3
InChIKeyGYYYNXVMNRYGIU-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.61
Rot. Bonds2

About 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione

6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione (PubChem CID 137292703) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione.

Molecular Properties

Compound Name6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione
PubChem CID137292703
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione
SMILESC=CCc1c(O)c(O)cc2c(C)cc(=S)oc12
InChIInChI=1S/C13H12O3S/c1-3-4-8-12(15)10(14)6-9-7(2)5-11(17)16-13(8)9/h3,5-6,14-15H,1,4H2,2H3
InChIKeyGYYYNXVMNRYGIU-UHFFFAOYSA-N
XLogP3.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-4,6-dimethyl-8-prop-2-enylchromen-2-one
CID 13298920
7-hydroxy-3,4-dimethyl-6,8-bis(prop-2-enyl)chromen-2-one
CID 139981642
ethyl 4-(7-hydroxy-4-methyl-2-oxo-8-prop-2-enylchromen-6-yl)-2,4-dioxobutanoate
CID 88718378
7-hydroxy-2-methyl-8-prop-2-enylchromen-4-one
CID 14089868
(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 13298923
2,3,5,6-tetrakis(prop-2-enyl)benzene-1,4-diol
CID 11437162
7-hydroxy-4,5-dimethyl-8-prop-2-enylchromen-2-one
CID 12900448
7-hydroxy-3,4-dimethyl-8-prop-2-enylchromen-2-one
CID 6020802
3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one
CID 14068749
(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 14089870
7-hydroxy-6,8-bis(prop-2-enyl)chromen-2-one
CID 88762106
2,4-bis(prop-2-enyl)benzene-1,3,5-triol;2,4-dipropylbenzene-1,3,5-triol;2-prop-2-enylbenzene-1,3,5-triol;2-propylbenzene-1,3,5-triol
CID 160780872

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione?
The IUPAC name of 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione (CID 137292703) is 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione.
What is the SMILES notation for 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione?
The canonical SMILES for 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione is C=CCc1c(O)c(O)cc2c(C)cc(=S)oc12.
What is the InChIKey of 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione?
The InChIKey is GYYYNXVMNRYGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-3-4-8-12(15)10(14)6-9-7(2)5-11(17)16-13(8)9/h3,5-6,14-15H,1,4H2,2H3.
What are the key properties of 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione?
6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione has a molecular weight of 248.30 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione is sourced from PubChem (CID 137292703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).