3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole

C15H13NS2 — CID 91805463

IUPAC3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole
SMILESCSc1ccc(Cc2nsc3ccccc23)cc1
InChIInChI=1S/C15H13NS2/c1-17-12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)18-16-14/h2-9H,10H2,1H3
InChIKeyDFPWGCGULQCFKK-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.61
Rot. Bonds3

About 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole

3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole (PubChem CID 91805463) has the molecular formula C15H13NS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole
PubChem CID91805463
Molecular FormulaC15H13NS2
Molecular Weight271.41 g/mol
Exact Mass271.05
IUPAC Name3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole
SMILESCSc1ccc(Cc2nsc3ccccc23)cc1
InChIInChI=1S/C15H13NS2/c1-17-12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)18-16-14/h2-9H,10H2,1H3
InChIKeyDFPWGCGULQCFKK-UHFFFAOYSA-N
XLogP4.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole (CID 91805463) is 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole is CSc1ccc(Cc2nsc3ccccc23)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole?
The InChIKey is DFPWGCGULQCFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS2/c1-17-12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)18-16-14/h2-9H,10H2,1H3.
What are the key properties of 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole?
3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole has a molecular weight of 271.41 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenyl)methyl]-1,2-benzothiazole is sourced from PubChem (CID 91805463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).