4-benzylthiazepine 1-oxide

C12H11NOS — CID 70393514

IUPAC4-benzylthiazepine 1-oxide
SMILESO=S1C=CC=C(Cc2ccccc2)C=N1
InChIInChI=1S/C12H11NOS/c14-15-8-4-7-12(10-13-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyDVCKZEIJNANTBP-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.42
Rot. Bonds2

About 4-benzylthiazepine 1-oxide

4-benzylthiazepine 1-oxide (PubChem CID 70393514) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-benzylthiazepine 1-oxide.

Molecular Properties

Compound Name4-benzylthiazepine 1-oxide
PubChem CID70393514
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name4-benzylthiazepine 1-oxide
SMILESO=S1C=CC=C(Cc2ccccc2)C=N1
InChIInChI=1S/C12H11NOS/c14-15-8-4-7-12(10-13-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyDVCKZEIJNANTBP-UHFFFAOYSA-N
XLogP2.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-benzylthiazepine 1-oxide?
The IUPAC name of 4-benzylthiazepine 1-oxide (CID 70393514) is 4-benzylthiazepine 1-oxide.
What is the SMILES notation for 4-benzylthiazepine 1-oxide?
The canonical SMILES for 4-benzylthiazepine 1-oxide is O=S1C=CC=C(Cc2ccccc2)C=N1.
What is the InChIKey of 4-benzylthiazepine 1-oxide?
The InChIKey is DVCKZEIJNANTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c14-15-8-4-7-12(10-13-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 4-benzylthiazepine 1-oxide?
4-benzylthiazepine 1-oxide has a molecular weight of 217.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylthiazepine 1-oxide is sourced from PubChem (CID 70393514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).