5-pentylthianthren-5-ium

C17H19S2+ — CID 87785008

IUPAC5-pentylthianthren-5-ium
SMILESCCCCC[S+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H19S2/c1-2-3-8-13-19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19/h4-7,9-12H,2-3,8,13H2,1H3/q+1
InChIKeyVGKHLSVIVJBSMV-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.38
Rot. Bonds4

About 5-pentylthianthren-5-ium

5-pentylthianthren-5-ium (PubChem CID 87785008) has the molecular formula C17H19S2+ and a molecular weight of 287.47 g/mol. Its IUPAC name is 5-pentylthianthren-5-ium.

Molecular Properties

Compound Name5-pentylthianthren-5-ium
PubChem CID87785008
Molecular FormulaC17H19S2+
Molecular Weight287.47 g/mol
Exact Mass287.09
IUPAC Name5-pentylthianthren-5-ium
SMILESCCCCC[S+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H19S2/c1-2-3-8-13-19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19/h4-7,9-12H,2-3,8,13H2,1H3/q+1
InChIKeyVGKHLSVIVJBSMV-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentylthianthren-5-ium?
The IUPAC name of 5-pentylthianthren-5-ium (CID 87785008) is 5-pentylthianthren-5-ium.
What is the SMILES notation for 5-pentylthianthren-5-ium?
The canonical SMILES for 5-pentylthianthren-5-ium is CCCCC[S+]1c2ccccc2Sc2ccccc21.
What is the InChIKey of 5-pentylthianthren-5-ium?
The InChIKey is VGKHLSVIVJBSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19S2/c1-2-3-8-13-19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19/h4-7,9-12H,2-3,8,13H2,1H3/q+1.
What are the key properties of 5-pentylthianthren-5-ium?
5-pentylthianthren-5-ium has a molecular weight of 287.47 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylthianthren-5-ium is sourced from PubChem (CID 87785008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).