2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium

C21H18NS2+ — CID 139649482

IUPAC2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(SC(c2ccccc2)c2ccccc2)sc2ccccc21
InChIInChI=1S/C21H18NS2/c1-22-18-14-8-9-15-19(18)23-21(22)24-20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20H,1H3/q+1
InChIKeyHACLJZYDBCTQJQ-UHFFFAOYSA-N
MW348.52 g/mol
LogP5.61
Rot. Bonds4

About 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium

2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 139649482) has the molecular formula C21H18NS2+ and a molecular weight of 348.52 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
PubChem CID139649482
Molecular FormulaC21H18NS2+
Molecular Weight348.52 g/mol
Exact Mass348.09
IUPAC Name2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(SC(c2ccccc2)c2ccccc2)sc2ccccc21
InChIInChI=1S/C21H18NS2/c1-22-18-14-8-9-15-19(18)23-21(22)24-20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20H,1H3/q+1
InChIKeyHACLJZYDBCTQJQ-UHFFFAOYSA-N
XLogP5.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139199933
2-chloroiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139199932
3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide
CID 161296254
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium
CID 139649479
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole
CID 4020982
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
CID 66648437
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide
CID 66648436
2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium
CID 11438516
2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 13436005

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium (CID 139649482) is 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium is C[n+]1c(SC(c2ccccc2)c2ccccc2)sc2ccccc21.
What is the InChIKey of 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is HACLJZYDBCTQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NS2/c1-22-18-14-8-9-15-19(18)23-21(22)24-20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20H,1H3/q+1.
What are the key properties of 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium?
2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 348.52 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 139649482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).