11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one

C16H15OS+ — CID 16688120

IUPAC11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one
SMILESC[S+]1Cc2ccccc2C(=O)c2ccccc2C1
InChIInChI=1S/C16H15OS/c1-18-10-12-6-2-4-8-14(12)16(17)15-9-5-3-7-13(15)11-18/h2-9H,10-11H2,1H3/q+1
InChIKeySPVBJPDVBOMXMA-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.18
Rot. Bonds

About 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one

11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one (PubChem CID 16688120) has the molecular formula C16H15OS+ and a molecular weight of 255.36 g/mol. Its IUPAC name is 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one.

Molecular Properties

Compound Name11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one
PubChem CID16688120
Molecular FormulaC16H15OS+
Molecular Weight255.36 g/mol
Exact Mass255.08
IUPAC Name11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one
SMILESC[S+]1Cc2ccccc2C(=O)c2ccccc2C1
InChIInChI=1S/C16H15OS/c1-18-10-12-6-2-4-8-14(12)16(17)15-9-5-3-7-13(15)11-18/h2-9H,10-11H2,1H3/q+1
InChIKeySPVBJPDVBOMXMA-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one?
The IUPAC name of 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one (CID 16688120) is 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one.
What is the SMILES notation for 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one?
The canonical SMILES for 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one is C[S+]1Cc2ccccc2C(=O)c2ccccc2C1.
What is the InChIKey of 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one?
The InChIKey is SPVBJPDVBOMXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15OS/c1-18-10-12-6-2-4-8-14(12)16(17)15-9-5-3-7-13(15)11-18/h2-9H,10-11H2,1H3/q+1.
What are the key properties of 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one?
11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one has a molecular weight of 255.36 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10,12-dihydrobenzo[d][2]benzothiocin-11-ium-5-one is sourced from PubChem (CID 16688120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).