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

C16H15NS2 — CID 15751901

IUPAC4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc(CSC2=Nc3ccccc3SCC2)cc1
InChIInChI=1S/C16H15NS2/c1-2-6-13(7-3-1)12-19-16-10-11-18-15-9-5-4-8-14(15)17-16/h1-9H,10-12H2
InChIKeyRHYABACHTBAAPD-UHFFFAOYSA-N
MW285.44 g/mol
LogP5.15
Rot. Bonds2

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

4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 15751901) has the molecular formula C16H15NS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID15751901
Molecular FormulaC16H15NS2
Molecular Weight285.44 g/mol
Exact Mass285.06
IUPAC Name4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc(CSC2=Nc3ccccc3SCC2)cc1
InChIInChI=1S/C16H15NS2/c1-2-6-13(7-3-1)12-19-16-10-11-18-15-9-5-4-8-14(15)17-16/h1-9H,10-12H2
InChIKeyRHYABACHTBAAPD-UHFFFAOYSA-N
XLogP5.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine (CID 15751901) is 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine is c1ccc(CSC2=Nc3ccccc3SCC2)cc1.
What is the InChIKey of 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is RHYABACHTBAAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS2/c1-2-6-13(7-3-1)12-19-16-10-11-18-15-9-5-4-8-14(15)17-16/h1-9H,10-12H2.
What are the key properties of 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine?
4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 285.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 15751901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).