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

C21H23IS2 — CID 3087757

IUPAC2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide
SMILESCc1ccc2c(c1)C(=C1CC[S+](C)CC1)c1ccccc1CS2.[I-]
InChIInChI=1S/C21H23S2.HI/c1-15-7-8-20-19(13-15)21(16-9-11-23(2)12-10-16)18-6-4-3-5-17(18)14-22-20;/h3-8,13H,9-12,14H2,1-2H3;1H/q+1;/p-1/b21-16-;
InChIKeyQSBCEKAOZFSECQ-PLMZOXRSSA-M
MW466.45 g/mol
LogP2.45
Rot. Bonds

About 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide

2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide (PubChem CID 3087757) has the molecular formula C21H23IS2 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide.

Molecular Properties

Compound Name2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide
PubChem CID3087757
Molecular FormulaC21H23IS2
Molecular Weight466.45 g/mol
Exact Mass466.03
IUPAC Name2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide
SMILESCc1ccc2c(c1)C(=C1CC[S+](C)CC1)c1ccccc1CS2.[I-]
InChIInChI=1S/C21H23S2.HI/c1-15-7-8-20-19(13-15)21(16-9-11-23(2)12-10-16)18-6-4-3-5-17(18)14-22-20;/h3-8,13H,9-12,14H2,1-2H3;1H/q+1;/p-1/b21-16-;
InChIKeyQSBCEKAOZFSECQ-PLMZOXRSSA-M
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.45
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 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide?
The IUPAC name of 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide (CID 3087757) is 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide.
What is the SMILES notation for 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide?
The canonical SMILES for 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide is Cc1ccc2c(c1)C(=C1CC[S+](C)CC1)c1ccccc1CS2.[I-].
What is the InChIKey of 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide?
The InChIKey is QSBCEKAOZFSECQ-PLMZOXRSSA-M. The full InChI is InChI=1S/C21H23S2.HI/c1-15-7-8-20-19(13-15)21(16-9-11-23(2)12-10-16)18-6-4-3-5-17(18)14-22-20;/h3-8,13H,9-12,14H2,1-2H3;1H/q+1;/p-1/b21-16-;.
What are the key properties of 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide?
2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide has a molecular weight of 466.45 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide is sourced from PubChem (CID 3087757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).