2-phenyl-1,3-thiazepine

C11H9NS — CID 123756534

IUPAC2-phenyl-1,3-thiazepine
SMILESC1=CN=C(c2ccccc2)SC=C1
InChIInChI=1S/C11H9NS/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-9H
InChIKeyNWXCJAVYTXVAJJ-UHFFFAOYSA-N
MW187.27 g/mol
LogP3.21
Rot. Bonds1

About 2-phenyl-1,3-thiazepine

2-phenyl-1,3-thiazepine (PubChem CID 123756534) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-phenyl-1,3-thiazepine.

Molecular Properties

Compound Name2-phenyl-1,3-thiazepine
PubChem CID123756534
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name2-phenyl-1,3-thiazepine
SMILESC1=CN=C(c2ccccc2)SC=C1
InChIInChI=1S/C11H9NS/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-9H
InChIKeyNWXCJAVYTXVAJJ-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-thiazepine?
The IUPAC name of 2-phenyl-1,3-thiazepine (CID 123756534) is 2-phenyl-1,3-thiazepine.
What is the SMILES notation for 2-phenyl-1,3-thiazepine?
The canonical SMILES for 2-phenyl-1,3-thiazepine is C1=CN=C(c2ccccc2)SC=C1.
What is the InChIKey of 2-phenyl-1,3-thiazepine?
The InChIKey is NWXCJAVYTXVAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-9H.
What are the key properties of 2-phenyl-1,3-thiazepine?
2-phenyl-1,3-thiazepine has a molecular weight of 187.27 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-thiazepine is sourced from PubChem (CID 123756534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).