11-methylnaphtho[1,2-b][1]benzothiol-11-ium

C17H13S+ — CID 23656154

IUPAC11-methylnaphtho[1,2-b][1]benzothiol-11-ium
SMILESC[s+]1c2ccccc2c2ccc3ccccc3c21
InChIInChI=1S/C17H13S/c1-18-16-9-5-4-8-14(16)15-11-10-12-6-2-3-7-13(12)17(15)18/h2-11H,1H3/q+1
InChIKeyKBVBPVJVVSBGBV-UHFFFAOYSA-N
MW249.36 g/mol
LogP5.43
Rot. Bonds

About 11-methylnaphtho[1,2-b][1]benzothiol-11-ium

11-methylnaphtho[1,2-b][1]benzothiol-11-ium (PubChem CID 23656154) has the molecular formula C17H13S+ and a molecular weight of 249.36 g/mol. Its IUPAC name is 11-methylnaphtho[1,2-b][1]benzothiol-11-ium.

Molecular Properties

Compound Name11-methylnaphtho[1,2-b][1]benzothiol-11-ium
PubChem CID23656154
Molecular FormulaC17H13S+
Molecular Weight249.36 g/mol
Exact Mass249.07
IUPAC Name11-methylnaphtho[1,2-b][1]benzothiol-11-ium
SMILESC[s+]1c2ccccc2c2ccc3ccccc3c21
InChIInChI=1S/C17H13S/c1-18-16-9-5-4-8-14(16)15-11-10-12-6-2-3-7-13(12)17(15)18/h2-11H,1H3/q+1
InChIKeyKBVBPVJVVSBGBV-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.36
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate
CID 23655967
chrysene;2-methylprop-1-ene
CID 173244266
ethane;methane;phenanthrene
CID 144938954
chrysene;iron
CID 157379031
ethane;methane;phenanthrene
CID 144939263
phenanthrene;toluene
CID 158347700
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
ethene;picene
CID 175286520
butane;chrysene;ethane
CID 143984277
phenanthrene;phosphinous acid
CID 174826862

Frequently Asked Questions

What is the IUPAC name of 11-methylnaphtho[1,2-b][1]benzothiol-11-ium?
The IUPAC name of 11-methylnaphtho[1,2-b][1]benzothiol-11-ium (CID 23656154) is 11-methylnaphtho[1,2-b][1]benzothiol-11-ium.
What is the SMILES notation for 11-methylnaphtho[1,2-b][1]benzothiol-11-ium?
The canonical SMILES for 11-methylnaphtho[1,2-b][1]benzothiol-11-ium is C[s+]1c2ccccc2c2ccc3ccccc3c21.
What is the InChIKey of 11-methylnaphtho[1,2-b][1]benzothiol-11-ium?
The InChIKey is KBVBPVJVVSBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13S/c1-18-16-9-5-4-8-14(16)15-11-10-12-6-2-3-7-13(12)17(15)18/h2-11H,1H3/q+1.
What are the key properties of 11-methylnaphtho[1,2-b][1]benzothiol-11-ium?
11-methylnaphtho[1,2-b][1]benzothiol-11-ium has a molecular weight of 249.36 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylnaphtho[1,2-b][1]benzothiol-11-ium is sourced from PubChem (CID 23656154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).