methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate

C17H14OS3 — CID 13207745

IUPACmethyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate
SMILESCSC(=S)C(SC)=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H14OS3/c1-20-16(17(19)21-2)15-11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)15/h3-10H,1-2H3
InChIKeyGINLXDSKIXYWRW-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.61
Rot. Bonds2

About methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate

methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate (PubChem CID 13207745) has the molecular formula C17H14OS3 and a molecular weight of 330.50 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate
PubChem CID13207745
Molecular FormulaC17H14OS3
Molecular Weight330.50 g/mol
Exact Mass330.02
IUPAC Namemethyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate
SMILESCSC(=S)C(SC)=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H14OS3/c1-20-16(17(19)21-2)15-11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)15/h3-10H,1-2H3
InChIKeyGINLXDSKIXYWRW-UHFFFAOYSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 7107
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Flavan
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Isoflavan
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3(2H)-Isoflavene
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Chroman
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CID 46231935
3-[(E)-styryl]-2H-chromene
CID 46935147

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate?
The IUPAC name of methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate (CID 13207745) is methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate.
What is the SMILES notation for methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate?
The canonical SMILES for methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate is CSC(=S)C(SC)=C1c2ccccc2Oc2ccccc21.
What is the InChIKey of methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate?
The InChIKey is GINLXDSKIXYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14OS3/c1-20-16(17(19)21-2)15-11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)15/h3-10H,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate?
methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate has a molecular weight of 330.50 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-2-xanthen-9-ylideneethanedithioate is sourced from PubChem (CID 13207745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).