3-ethenyl-6-methoxyxanthene-9-thione

C16H12O2S — CID 89195998

IUPAC3-ethenyl-6-methoxyxanthene-9-thione
SMILESC=Cc1ccc2c(=S)c3ccc(OC)cc3oc2c1
InChIInChI=1S/C16H12O2S/c1-3-10-4-6-12-14(8-10)18-15-9-11(17-2)5-7-13(15)16(12)19/h3-9H,1H2,2H3
InChIKeyLBULHKLBBCDUKZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.97
Rot. Bonds2

About 3-ethenyl-6-methoxyxanthene-9-thione

3-ethenyl-6-methoxyxanthene-9-thione (PubChem CID 89195998) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-ethenyl-6-methoxyxanthene-9-thione.

Molecular Properties

Compound Name3-ethenyl-6-methoxyxanthene-9-thione
PubChem CID89195998
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name3-ethenyl-6-methoxyxanthene-9-thione
SMILESC=Cc1ccc2c(=S)c3ccc(OC)cc3oc2c1
InChIInChI=1S/C16H12O2S/c1-3-10-4-6-12-14(8-10)18-15-9-11(17-2)5-7-13(15)16(12)19/h3-9H,1H2,2H3
InChIKeyLBULHKLBBCDUKZ-UHFFFAOYSA-N
XLogP4.97
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-6-oxobenzo[c]chromene-3-carbaldehyde
CID 14104558
7,17-dimethoxy-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-2,12-diol
CID 101286257
4-ethyl-7-methoxychromene-2-thione
CID 39732354
4-ethenyl-1,2-dimethoxybenzene
CID 159733418
2-(4-fluorophenyl)-7-methoxychromene-4-thione
CID 46232007
7-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylchromen-2-one
CID 52945027
3-hydroxy-6-methoxy-1-benzofuran-2-carbaldehyde
CID 135980369
2-methoxy-7-methyldibenzofuran
CID 122387372
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methoxychromen-2-one
CID 46845156
7-methoxy-2,12,17-trimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 144582480
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran
CID 50943995
2-ethyl-7-methoxychromen-4-one
CID 10013150

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-6-methoxyxanthene-9-thione?
The IUPAC name of 3-ethenyl-6-methoxyxanthene-9-thione (CID 89195998) is 3-ethenyl-6-methoxyxanthene-9-thione.
What is the SMILES notation for 3-ethenyl-6-methoxyxanthene-9-thione?
The canonical SMILES for 3-ethenyl-6-methoxyxanthene-9-thione is C=Cc1ccc2c(=S)c3ccc(OC)cc3oc2c1.
What is the InChIKey of 3-ethenyl-6-methoxyxanthene-9-thione?
The InChIKey is LBULHKLBBCDUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-3-10-4-6-12-14(8-10)18-15-9-11(17-2)5-7-13(15)16(12)19/h3-9H,1H2,2H3.
What are the key properties of 3-ethenyl-6-methoxyxanthene-9-thione?
3-ethenyl-6-methoxyxanthene-9-thione has a molecular weight of 268.34 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-6-methoxyxanthene-9-thione is sourced from PubChem (CID 89195998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).