5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium

C24H23OS2+ — CID 171622822

IUPAC5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium
SMILESC(=C[S+]1c2ccccc2Sc2ccccc21)COCCCc1ccccc1
InChIInChI=1S/C24H23OS2/c1-2-10-20(11-3-1)12-8-17-25-18-9-19-27-23-15-6-4-13-21(23)26-22-14-5-7-16-24(22)27/h1-7,9-11,13-16,19H,8,12,17-18H2/q+1
InChIKeyIFPAMHWIAXEZGS-UHFFFAOYSA-N
MW391.58 g/mol
LogP6.35
Rot. Bonds7

About 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium

5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium (PubChem CID 171622822) has the molecular formula C24H23OS2+ and a molecular weight of 391.58 g/mol. Its IUPAC name is 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium.

Molecular Properties

Compound Name5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium
PubChem CID171622822
Molecular FormulaC24H23OS2+
Molecular Weight391.58 g/mol
Exact Mass391.12
IUPAC Name5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium
SMILESC(=C[S+]1c2ccccc2Sc2ccccc21)COCCCc1ccccc1
InChIInChI=1S/C24H23OS2/c1-2-10-20(11-3-1)12-8-17-25-18-9-19-27-23-15-6-4-13-21(23)26-22-14-5-7-16-24(22)27/h1-7,9-11,13-16,19H,8,12,17-18H2/q+1
InChIKeyIFPAMHWIAXEZGS-UHFFFAOYSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium?
The IUPAC name of 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium (CID 171622822) is 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium.
What is the SMILES notation for 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium?
The canonical SMILES for 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium is C(=C[S+]1c2ccccc2Sc2ccccc21)COCCCc1ccccc1.
What is the InChIKey of 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium?
The InChIKey is IFPAMHWIAXEZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23OS2/c1-2-10-20(11-3-1)12-8-17-25-18-9-19-27-23-15-6-4-13-21(23)26-22-14-5-7-16-24(22)27/h1-7,9-11,13-16,19H,8,12,17-18H2/q+1.
What are the key properties of 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium?
5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium has a molecular weight of 391.58 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium is sourced from PubChem (CID 171622822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).