2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol

C9H11NOS — CID 163956914

IUPAC2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol
SMILESOC1NCCSc2ccccc21
InChIInChI=1S/C9H11NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4,9-11H,5-6H2
InChIKeySEEAVKRAMWZLAO-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.37
Rot. Bonds

About 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol

2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol (PubChem CID 163956914) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol
PubChem CID163956914
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol
SMILESOC1NCCSc2ccccc21
InChIInChI=1S/C9H11NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4,9-11H,5-6H2
InChIKeySEEAVKRAMWZLAO-UHFFFAOYSA-N
XLogP1.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol?
The IUPAC name of 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol (CID 163956914) is 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol?
The canonical SMILES for 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol is OC1NCCSc2ccccc21.
What is the InChIKey of 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol?
The InChIKey is SEEAVKRAMWZLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4,9-11H,5-6H2.
What are the key properties of 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol?
2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol has a molecular weight of 181.26 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,4-benzothiazepin-5-ol is sourced from PubChem (CID 163956914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).