5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine

C16H15NS2 — CID 14670723

IUPAC5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine
SMILESc1ccc(CSC2=NCCSc3ccccc32)cc1
InChIInChI=1S/C16H15NS2/c1-2-6-13(7-3-1)12-19-16-14-8-4-5-9-15(14)18-11-10-17-16/h1-9H,10-12H2
InChIKeyAUJPWVGSKLIZPQ-UHFFFAOYSA-N
MW285.44 g/mol
LogP4.47
Rot. Bonds2

About 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine

5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine (PubChem CID 14670723) has the molecular formula C16H15NS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine
PubChem CID14670723
Molecular FormulaC16H15NS2
Molecular Weight285.44 g/mol
Exact Mass285.06
IUPAC Name5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine
SMILESc1ccc(CSC2=NCCSc3ccccc32)cc1
InChIInChI=1S/C16H15NS2/c1-2-6-13(7-3-1)12-19-16-14-8-4-5-9-15(14)18-11-10-17-16/h1-9H,10-12H2
InChIKeyAUJPWVGSKLIZPQ-UHFFFAOYSA-N
XLogP4.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The IUPAC name of 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine (CID 14670723) is 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine.
What is the SMILES notation for 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The canonical SMILES for 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine is c1ccc(CSC2=NCCSc3ccccc32)cc1.
What is the InChIKey of 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The InChIKey is AUJPWVGSKLIZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS2/c1-2-6-13(7-3-1)12-19-16-14-8-4-5-9-15(14)18-11-10-17-16/h1-9H,10-12H2.
What are the key properties of 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine has a molecular weight of 285.44 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2,3-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 14670723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).