2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium

C14H12NS2+ — CID 4063051

IUPAC2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
SMILESCSc1sc2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C14H12NS2/c1-16-14-15(11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14/h2-10H,1H3/q+1
InChIKeyIBYFHEKLBVDGFF-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.90
Rot. Bonds2

About 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium

2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium (PubChem CID 4063051) has the molecular formula C14H12NS2+ and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
PubChem CID4063051
Molecular FormulaC14H12NS2+
Molecular Weight258.39 g/mol
Exact Mass258.04
IUPAC Name2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
SMILESCSc1sc2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C14H12NS2/c1-16-14-15(11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14/h2-10H,1H3/q+1
InChIKeyIBYFHEKLBVDGFF-UHFFFAOYSA-N
XLogP3.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium (CID 4063051) is 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium is CSc1sc2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium?
The InChIKey is IBYFHEKLBVDGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NS2/c1-16-14-15(11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14/h2-10H,1H3/q+1.
What are the key properties of 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium?
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium has a molecular weight of 258.39 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 4063051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).