11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide

C20H21IS2 — CID 3087755

IUPAC11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide
SMILESC[S+]1CCC(=C2c3ccccc3CSc3ccccc32)CC1.[I-]
InChIInChI=1S/C20H21S2.HI/c1-22-12-10-15(11-13-22)20-17-7-3-2-6-16(17)14-21-19-9-5-4-8-18(19)20;/h2-9H,10-14H2,1H3;1H/q+1;/p-1/b20-15-;
InChIKeyKWUUXWRSTZNCIU-CRDKNBMZSA-M
MW452.43 g/mol
LogP2.14
Rot. Bonds

About 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide

11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide (PubChem CID 3087755) has the molecular formula C20H21IS2 and a molecular weight of 452.43 g/mol. Its IUPAC name is 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide.

Molecular Properties

Compound Name11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide
PubChem CID3087755
Molecular FormulaC20H21IS2
Molecular Weight452.43 g/mol
Exact Mass452.01
IUPAC Name11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide
SMILESC[S+]1CCC(=C2c3ccccc3CSc3ccccc32)CC1.[I-]
InChIInChI=1S/C20H21S2.HI/c1-22-12-10-15(11-13-22)20-17-7-3-2-6-16(17)14-21-19-9-5-4-8-18(19)20;/h2-9H,10-14H2,1H3;1H/q+1;/p-1/b20-15-;
InChIKeyKWUUXWRSTZNCIU-CRDKNBMZSA-M
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide?
The IUPAC name of 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide (CID 3087755) is 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide.
What is the SMILES notation for 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide?
The canonical SMILES for 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide is C[S+]1CCC(=C2c3ccccc3CSc3ccccc32)CC1.[I-].
What is the InChIKey of 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide?
The InChIKey is KWUUXWRSTZNCIU-CRDKNBMZSA-M. The full InChI is InChI=1S/C20H21S2.HI/c1-22-12-10-15(11-13-22)20-17-7-3-2-6-16(17)14-21-19-9-5-4-8-18(19)20;/h2-9H,10-14H2,1H3;1H/q+1;/p-1/b20-15-;.
What are the key properties of 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide?
11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide has a molecular weight of 452.43 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide is sourced from PubChem (CID 3087755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).